2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile

C9H4Cl2F3N — CID 171009970

IUPAC2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H4Cl2F3N/c10-6-1-2-7(11)8(9(12,13)14)5(6)3-4-15/h1-2H,3H2
InChIKeyAJLNSMRMXOSUIB-UHFFFAOYSA-N
MW254.04 g/mol
LogP4.08
Rot. Bonds1

About 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile

2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171009970) has the molecular formula C9H4Cl2F3N and a molecular weight of 254.04 g/mol. Its IUPAC name is 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171009970
Molecular FormulaC9H4Cl2F3N
Molecular Weight254.04 g/mol
Exact Mass252.97
IUPAC Name2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C9H4Cl2F3N/c10-6-1-2-7(11)8(9(12,13)14)5(6)3-4-15/h1-2H,3H2
InChIKeyAJLNSMRMXOSUIB-UHFFFAOYSA-N
XLogP4.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[6-chloro-3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003505
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
4-(cyanomethyl)-2,3,5,6-tetrakis(trifluoromethyl)benzonitrile
CID 174341924
6-amino-3-chloro-2-(cyanomethyl)benzonitrile
CID 171021926
2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
CID 171004728
2-(3-chloro-2-fluoro-6-hydroxyphenyl)acetonitrile
CID 84769845
6-amino-3-chloro-2-(trifluoromethyl)phenol
CID 68682278
2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118819376
2-[2,6-dichloro-3-(difluoromethoxy)phenyl]acetonitrile
CID 118998262
2-[2-(2,3,4-trichlorophenyl)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118824848

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile (CID 171009970) is 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile is N#CCc1c(Cl)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is AJLNSMRMXOSUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3N/c10-6-1-2-7(11)8(9(12,13)14)5(6)3-4-15/h1-2H,3H2.
What are the key properties of 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile?
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 254.04 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171009970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).