2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile

C10H7ClF3NO — CID 171024120

IUPAC2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)cc(C#N)c1CCl
InChIInChI=1S/C10H7ClF3NO/c1-16-9-3-7(10(12,13)14)2-6(5-15)8(9)4-11/h2-3H,4H2,1H3
InChIKeyOFKPRFJHHUQIPQ-UHFFFAOYSA-N
MW249.62 g/mol
LogP3.32
Rot. Bonds2

About 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile

2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile (PubChem CID 171024120) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
PubChem CID171024120
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C(F)(F)F)cc(C#N)c1CCl
InChIInChI=1S/C10H7ClF3NO/c1-16-9-3-7(10(12,13)14)2-6(5-15)8(9)4-11/h2-3H,4H2,1H3
InChIKeyOFKPRFJHHUQIPQ-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-cyano-6-methoxy-4-(trifluoromethyl)benzamide
CID 171031277
2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 131574698
methyl 2-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]acetate
CID 171029998
5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzonitrile
CID 117319407
N-[[2,6-dimethoxy-4-(trifluoromethyl)phenyl]methyl]-N-methylhydroxylamine
CID 84807567
4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
CID 171021005
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
2-[2-fluoro-6-methoxy-4-(trifluoromethyl)phenyl]ethanamine
CID 135380865

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile (CID 171024120) is 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile is COc1cc(C(F)(F)F)cc(C#N)c1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile?
The InChIKey is OFKPRFJHHUQIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c1-16-9-3-7(10(12,13)14)2-6(5-15)8(9)4-11/h2-3H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile?
2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile has a molecular weight of 249.62 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methoxy-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).