2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile

C10H5ClF3NO2 — CID 171028572

IUPAC2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)ccc1C(=O)CCl
InChIInChI=1S/C10H5ClF3NO2/c11-4-9(16)8-2-1-7(3-6(8)5-15)17-10(12,13)14/h1-3H,4H2
InChIKeyGCWWHFXGHBQFHN-UHFFFAOYSA-N
MW263.60 g/mol
LogP2.88
Rot. Bonds3

About 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile

2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile (PubChem CID 171028572) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
PubChem CID171028572
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cc(OC(F)(F)F)ccc1C(=O)CCl
InChIInChI=1S/C10H5ClF3NO2/c11-4-9(16)8-2-1-7(3-6(8)5-15)17-10(12,13)14/h1-3H,4H2
InChIKeyGCWWHFXGHBQFHN-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-chloro-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone
CID 170998248
3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
2-hydroxy-5-(trifluoromethoxy)benzonitrile
CID 24721643
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
3-chloro-1-[2-(difluoromethyl)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625807
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile (CID 171028572) is 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile is N#Cc1cc(OC(F)(F)F)ccc1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is GCWWHFXGHBQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c11-4-9(16)8-2-1-7(3-6(8)5-15)17-10(12,13)14/h1-3H,4H2.
What are the key properties of 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile?
2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 263.60 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 171028572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).