2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile

C10H7ClF3N — CID 171003810

IUPAC2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc(C(F)(F)F)c(Cl)cc1CC#N
InChIInChI=1S/C10H7ClF3N/c1-6-4-8(10(12,13)14)9(11)5-7(6)2-3-15/h4-5H,2H2,1H3
InChIKeyRGKBTYAWRVFEGI-UHFFFAOYSA-N
MW233.62 g/mol
LogP3.73
Rot. Bonds1

About 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile

2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171003810) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171003810
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc(C(F)(F)F)c(Cl)cc1CC#N
InChIInChI=1S/C10H7ClF3N/c1-6-4-8(10(12,13)14)9(11)5-7(6)2-3-15/h4-5H,2H2,1H3
InChIKeyRGKBTYAWRVFEGI-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-5-iodo-2-methylphenyl)acetonitrile
CID 171004334
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
CID 146676140
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]acetonitrile
CID 115111000
2-[4-[3-chloro-4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 25184588
5-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 130779292
[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]boronic acid
CID 46738894
2-[5-fluoro-3-methyl-2-(trifluoromethyl)phenyl]acetonitrile
CID 171020418
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785
2-(2,5-dichloro-4-fluorophenyl)acetonitrile
CID 84777673

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile (CID 171003810) is 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile is Cc1cc(C(F)(F)F)c(Cl)cc1CC#N.
What is the InChIKey of 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is RGKBTYAWRVFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c1-6-4-8(10(12,13)14)9(11)5-7(6)2-3-15/h4-5H,2H2,1H3.
What are the key properties of 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile?
2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 233.62 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-methyl-4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171003810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).