2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile

C10H4ClF6N — CID 134623920

IUPAC2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(C(F)(F)F)c1CCl
InChIInChI=1S/C10H4ClF6N/c11-3-5-6(4-18)8(10(15,16)17)2-1-7(5)9(12,13)14/h1-2H,3H2
InChIKeyXDFXSJWRSIVYIV-UHFFFAOYSA-N
MW287.59 g/mol
LogP4.33
Rot. Bonds1

About 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile

2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile (PubChem CID 134623920) has the molecular formula C10H4ClF6N and a molecular weight of 287.59 g/mol. Its IUPAC name is 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
PubChem CID134623920
Molecular FormulaC10H4ClF6N
Molecular Weight287.59 g/mol
Exact Mass286.99
IUPAC Name2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)ccc(C(F)(F)F)c1CCl
InChIInChI=1S/C10H4ClF6N/c11-3-5-6(4-18)8(10(15,16)17)2-1-7(5)9(12,13)14/h1-2H,3H2
InChIKeyXDFXSJWRSIVYIV-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(bromomethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623919
3-fluoro-2-(hydroxymethyl)-6-(trifluoromethyl)benzonitrile
CID 131576499
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
2-chloro-6-(trifluoromethyl)benzonitrile
CID 10867457
2-(bromomethyl)-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171024635
2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
CID 131533803
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339
3-bromo-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 122237209
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
methyl 2-(aminomethyl)-3-cyano-4-(trifluoromethyl)benzoate
CID 134645533
2-(aminomethyl)-6-(trifluoromethyl)benzonitrile
CID 86617537

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile (CID 134623920) is 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)ccc(C(F)(F)F)c1CCl.
What is the InChIKey of 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile?
The InChIKey is XDFXSJWRSIVYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6N/c11-3-5-6(4-18)8(10(15,16)17)2-1-7(5)9(12,13)14/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile?
2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile has a molecular weight of 287.59 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).