2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile

C9H4ClF4N — CID 171008918

IUPAC2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ccc(F)c1Cl
InChIInChI=1S/C9H4ClF4N/c10-8-5(3-4-15)6(9(12,13)14)1-2-7(8)11/h1-2H,3H2
InChIKeyACJYEMVDRXFDDP-UHFFFAOYSA-N
MW237.58 g/mol
LogP3.56
Rot. Bonds1

About 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile

2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171008918) has the molecular formula C9H4ClF4N and a molecular weight of 237.58 g/mol. Its IUPAC name is 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171008918
Molecular FormulaC9H4ClF4N
Molecular Weight237.58 g/mol
Exact Mass237.00
IUPAC Name2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)ccc(F)c1Cl
InChIInChI=1S/C9H4ClF4N/c10-8-5(3-4-15)6(9(12,13)14)1-2-7(8)11/h1-2H,3H2
InChIKeyACJYEMVDRXFDDP-UHFFFAOYSA-N
XLogP3.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-3-fluoro-6-iodophenyl)acetonitrile
CID 171004778
2-(2-chloro-3-fluoro-6-methoxyphenyl)acetonitrile
CID 130889587
2-[2-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 119014714
2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131143629
2-(3-chloro-6-fluoro-2-iodophenyl)acetonitrile
CID 171004728
2-[3-bromo-2,6-dichloro-5-(trifluoromethyl)phenyl]acetonitrile
CID 146676095
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
2-[3,6-dichloro-2-(trifluoromethyl)phenyl]acetonitrile
CID 171009970
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
2-[2-(2,4,5-trichlorophenyl)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118819376
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile (CID 171008918) is 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile is N#CCc1c(C(F)(F)F)ccc(F)c1Cl.
What is the InChIKey of 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is ACJYEMVDRXFDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF4N/c10-8-5(3-4-15)6(9(12,13)14)1-2-7(8)11/h1-2H,3H2.
What are the key properties of 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile?
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 237.58 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171008918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).