1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine

C187H243Cl3F7N5O5 — CID 159932289

IUPAC1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1c(F)cccc1Cl.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C2CCCCC2)c1.CC(C)c1cccc(Cl)c1F.CC(C)c1cccc(N2CCCC2)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(Oc2ccccc2)c1.CC(C)c1ccccc1N1CCCC1.CC(C)c1ccccc1N1CCOCC1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C15H16O.C15H22.C15H16.C14H21N.2C13H19NO.2C13H19N.C10H10F2O2.3C10H14.3C9H10ClF.C9H10F2/c1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;2*1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-11(2)12-7-3-4-8-13(12)14-9-5-6-10-14;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-8(10)9(11)5-7/h3-12H,1-2H3;6,9-13H,3-5,7-8H2,1-2H3;3-12H,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;5-7,10-11H,3-4,8-9H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;3-6H,1-2H3;3*4-8H,1-3H3;4*3-6H,1-2H3
InChIKeyNZUHHFLYGQSCCS-UHFFFAOYSA-N
MW2880.38 g/mol
LogP56.23
Rot. Bonds25

About 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine

1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine (PubChem CID 159932289) has the molecular formula C187H243Cl3F7N5O5 and a molecular weight of 2880.38 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine
PubChem CID159932289
Molecular FormulaC187H243Cl3F7N5O5
Molecular Weight2880.38 g/mol
Exact Mass2876.79
IUPAC Name1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1c(F)cccc1Cl.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C2CCCCC2)c1.CC(C)c1cccc(Cl)c1F.CC(C)c1cccc(N2CCCC2)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(Oc2ccccc2)c1.CC(C)c1ccccc1N1CCCC1.CC(C)c1ccccc1N1CCOCC1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C15H16O.C15H22.C15H16.C14H21N.2C13H19NO.2C13H19N.C10H10F2O2.3C10H14.3C9H10ClF.C9H10F2/c1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;2*1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-11(2)12-7-3-4-8-13(12)14-9-5-6-10-14;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-8(10)9(11)5-7/h3-12H,1-2H3;6,9-13H,3-5,7-8H2,1-2H3;3-12H,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;5-7,10-11H,3-4,8-9H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;3-6H,1-2H3;3*4-8H,1-3H3;4*3-6H,1-2H3
InChIKeyNZUHHFLYGQSCCS-UHFFFAOYSA-N
XLogP56.23
TPSA62.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms207
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002880.38
LogP ≤ 556.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine (CID 159932289) is 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine is CC(C)c1c(F)cccc1Cl.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C2CCCCC2)c1.CC(C)c1cccc(Cl)c1F.CC(C)c1cccc(N2CCCC2)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(N2CCOCC2)c1.CC(C)c1cccc(Oc2ccccc2)c1.CC(C)c1ccccc1N1CCCC1.CC(C)c1ccccc1N1CCOCC1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.
What is the InChIKey of 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine?
The InChIKey is NZUHHFLYGQSCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C15H22.C15H16.C14H21N.2C13H19NO.2C13H19N.C10H10F2O2.3C10H14.3C9H10ClF.C9H10F2/c1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;2*1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-4-3-5-13(10-12)14-6-8-15-9-7-14;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-11(2)12-7-3-4-8-13(12)14-9-5-6-10-14;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-3-4-9(11)8(10)5-7;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-8(10)9(11)5-7/h3-12H,1-2H3;6,9-13H,3-5,7-8H2,1-2H3;3-12H,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-5,10-11H,6-9H2,1-2H3;3-6,11H,7-10H2,1-2H3;5-7,10-11H,3-4,8-9H2,1-2H3;3-4,7-8,11H,5-6,9-10H2,1-2H3;3-6H,1-2H3;3*4-8H,1-3H3;4*3-6H,1-2H3.
What are the key properties of 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine?
1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine has a molecular weight of 2880.38 g/mol, XLogP of 56.23, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-propan-2-ylbenzene;1-chloro-3-fluoro-2-propan-2-ylbenzene;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-cyclohexyl-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-phenoxy-3-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-(2-propan-2-ylphenyl)morpholine;4-(3-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-(2-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 159932289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).