4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine

C143H199Cl2F9N4O8S2 — CID 161406168

IUPAC4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESCC(C)c1cc(Cl)ccc1C(C)F.CC(C)c1cc(F)ccc1C(C)F.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1ccc(Cl)cc1C(C)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1F.CC(C)c1ccccc1OCCN1CCOCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1
InChIInChI=1S/C17H24F3NO.C16H25NO.C15H23NO2.C14H21N.2C11H14ClF.C11H14F2.2C10H14O2S.C10H14.2C9H11F/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-13(2)14-5-3-4-6-15(14)18-12-9-16-7-10-17-11-8-16;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-7(2)10-5-4-9(12)6-11(10)8(3)13;1-7(2)11-6-9(13)4-5-10(11)8(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-7,12-13H,3-5,8-11H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;3-6,13H,7-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;5*4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3
InChIKeyVUWFUZMSTCLXBI-UHFFFAOYSA-N
MW2408.21 g/mol
LogP41.10
Rot. Bonds30

About 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine

4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine (PubChem CID 161406168) has the molecular formula C143H199Cl2F9N4O8S2 and a molecular weight of 2408.21 g/mol. Its IUPAC name is 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
PubChem CID161406168
Molecular FormulaC143H199Cl2F9N4O8S2
Molecular Weight2408.21 g/mol
Exact Mass2405.40
IUPAC Name4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESCC(C)c1cc(Cl)ccc1C(C)F.CC(C)c1cc(F)ccc1C(C)F.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1ccc(Cl)cc1C(C)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1F.CC(C)c1ccccc1OCCN1CCOCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1
InChIInChI=1S/C17H24F3NO.C16H25NO.C15H23NO2.C14H21N.2C11H14ClF.C11H14F2.2C10H14O2S.C10H14.2C9H11F/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-13(2)14-5-3-4-6-15(14)18-12-9-16-7-10-17-11-8-16;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-7(2)10-5-4-9(12)6-11(10)8(3)13;1-7(2)11-6-9(13)4-5-10(11)8(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-7,12-13H,3-5,8-11H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;3-6,13H,7-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;5*4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3
InChIKeyVUWFUZMSTCLXBI-UHFFFAOYSA-N
XLogP41.10
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.21
LogP ≤ 541.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The IUPAC name of 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine (CID 161406168) is 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine is CC(C)c1cc(Cl)ccc1C(C)F.CC(C)c1cc(F)ccc1C(C)F.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1ccc(Cl)cc1C(C)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1F.CC(C)c1ccccc1OCCN1CCOCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1.
What is the InChIKey of 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The InChIKey is VUWFUZMSTCLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO.C16H25NO.C15H23NO2.C14H21N.2C11H14ClF.C11H14F2.2C10H14O2S.C10H14.2C9H11F/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-13(2)14-5-3-4-6-15(14)18-12-9-16-7-10-17-11-8-16;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-7(2)11-6-9(12)4-5-10(11)8(3)13;1-7(2)10-5-4-9(12)6-11(10)8(3)13;1-7(2)11-6-9(13)4-5-10(11)8(3)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h6-7,12-13H,3-5,8-11H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;3-6,13H,7-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;5*4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3.
What are the key properties of 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine has a molecular weight of 2408.21 g/mol, XLogP of 41.10, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;4-chloro-2-(1-fluoroethyl)-1-propan-2-ylbenzene;4-fluoro-1-(1-fluoroethyl)-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;4-[2-(2-propan-2-ylphenoxy)ethyl]morpholine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 161406168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).