1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

C113H146Cl4F12N2O — CID 157098408

IUPAC1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H13F3.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyAFMBECMTDKVOCY-UHFFFAOYSA-N
MW1918.21 g/mol
LogP39.50
Rot. Bonds12

About 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (PubChem CID 157098408) has the molecular formula C113H146Cl4F12N2O and a molecular weight of 1918.21 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
PubChem CID157098408
Molecular FormulaC113H146Cl4F12N2O
Molecular Weight1918.21 g/mol
Exact Mass1915.00
IUPAC Name1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
SMILESCOc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
InChIInChI=1S/2C11H13F3.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyAFMBECMTDKVOCY-UHFFFAOYSA-N
XLogP39.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001918.21
LogP ≤ 539.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The IUPAC name of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (CID 157098408) is 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is COc1cc(C(C)C)ccc1C.Cc1cc(F)c(C(C)C)cc1Cl.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
The InChIKey is AFMBECMTDKVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.C11H16O.C11H16.2C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H14.C9H12ClN/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-4-9(10)7(3)11-5-8/h2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3.
What are the key properties of 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine?
1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine has a molecular weight of 1918.21 g/mol, XLogP of 39.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 157098408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).