1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine

C133H168Cl2F11NO2S — CID 158379537

IUPAC1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine
SMILESCC(C)Oc1ccccc1C(C)C.CC(C)c1c(F)cccc1C(F)(F)F.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccsc1.CCCc1ccccc1C(C)C.CCOc1cc(C)ccc1C(C)C.CCc1cccc(-c2ccccc2)c1C(C)C.Cc1ccc(Cl)c(C(C)C)c1F.Cc1ccccc1C(C)C
InChIInChI=1S/C17H20.C15H16.2C12H18O.C12H18.C10H10ClF3.C10H12ClF.C10H10F4.C10H14.C9H10F3N.C9H12.C7H10S/c1-4-14-11-8-12-16(17(14)13(2)3)15-9-6-5-7-10-15;1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-9(2)11-7-5-6-8-12(11)13-10(3)4;1-5-13-12-8-10(4)6-7-11(12)9(2)3;1-4-7-11-8-5-6-9-12(11)10(2)3;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-6(2)9-8(11)5-4-7(3)10(9)12;1-6(2)9-7(10(12,13)14)4-3-5-8(9)11;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h5-13H,4H2,1-3H3;3-12H,1-2H3;5-10H,1-4H3;6-9H,5H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3-6H,1-2H3
InChIKeyGVPRTMQGORHPGI-UHFFFAOYSA-N
MW2124.76 g/mol
LogP44.78
Rot. Bonds21

About 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine

1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine (PubChem CID 158379537) has the molecular formula C133H168Cl2F11NO2S and a molecular weight of 2124.76 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine
PubChem CID158379537
Molecular FormulaC133H168Cl2F11NO2S
Molecular Weight2124.76 g/mol
Exact Mass2122.20
IUPAC Name1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine
SMILESCC(C)Oc1ccccc1C(C)C.CC(C)c1c(F)cccc1C(F)(F)F.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccsc1.CCCc1ccccc1C(C)C.CCOc1cc(C)ccc1C(C)C.CCc1cccc(-c2ccccc2)c1C(C)C.Cc1ccc(Cl)c(C(C)C)c1F.Cc1ccccc1C(C)C
InChIInChI=1S/C17H20.C15H16.2C12H18O.C12H18.C10H10ClF3.C10H12ClF.C10H10F4.C10H14.C9H10F3N.C9H12.C7H10S/c1-4-14-11-8-12-16(17(14)13(2)3)15-9-6-5-7-10-15;1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-9(2)11-7-5-6-8-12(11)13-10(3)4;1-5-13-12-8-10(4)6-7-11(12)9(2)3;1-4-7-11-8-5-6-9-12(11)10(2)3;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-6(2)9-8(11)5-4-7(3)10(9)12;1-6(2)9-7(10(12,13)14)4-3-5-8(9)11;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h5-13H,4H2,1-3H3;3-12H,1-2H3;5-10H,1-4H3;6-9H,5H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3-6H,1-2H3
InChIKeyGVPRTMQGORHPGI-UHFFFAOYSA-N
XLogP44.78
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002124.76
LogP ≤ 544.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The IUPAC name of 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine (CID 158379537) is 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The canonical SMILES for 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine is CC(C)Oc1ccccc1C(C)C.CC(C)c1c(F)cccc1C(F)(F)F.CC(C)c1cc(C(F)(F)F)ccc1Cl.CC(C)c1cccc(C(F)(F)F)n1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccsc1.CCCc1ccccc1C(C)C.CCOc1cc(C)ccc1C(C)C.CCc1cccc(-c2ccccc2)c1C(C)C.Cc1ccc(Cl)c(C(C)C)c1F.Cc1ccccc1C(C)C.
What is the InChIKey of 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
The InChIKey is GVPRTMQGORHPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20.C15H16.2C12H18O.C12H18.C10H10ClF3.C10H12ClF.C10H10F4.C10H14.C9H10F3N.C9H12.C7H10S/c1-4-14-11-8-12-16(17(14)13(2)3)15-9-6-5-7-10-15;1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-9(2)11-7-5-6-8-12(11)13-10(3)4;1-5-13-12-8-10(4)6-7-11(12)9(2)3;1-4-7-11-8-5-6-9-12(11)10(2)3;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-6(2)9-8(11)5-4-7(3)10(9)12;1-6(2)9-7(10(12,13)14)4-3-5-8(9)11;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-3-5-8(13-7)9(10,11)12;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h5-13H,4H2,1-3H3;3-12H,1-2H3;5-10H,1-4H3;6-9H,5H2,1-4H3;5-6,8-10H,4,7H2,1-3H3;3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-8H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine?
1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine has a molecular weight of 2124.76 g/mol, XLogP of 44.78, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-4-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-yl-4-(trifluoromethyl)benzene;cumene;2-ethoxy-4-methyl-1-propan-2-ylbenzene;1-ethyl-3-phenyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-yl-3-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-2-propan-2-yloxybenzene;1-propan-2-yl-2-propylbenzene;3-propan-2-ylthiophene;2-propan-2-yl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 158379537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).