3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile

C10H5ClF3NO2 — CID 171028575

IUPAC3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cccc(C(=O)CCl)c1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c11-4-8(16)7-3-1-2-6(5-15)9(7)17-10(12,13)14/h1-3H,4H2
InChIKeyVKOUKNKBXVTOKO-UHFFFAOYSA-N
MW263.60 g/mol
LogP2.88
Rot. Bonds3

About 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile

3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile (PubChem CID 171028575) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
PubChem CID171028575
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
SMILESN#Cc1cccc(C(=O)CCl)c1OC(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c11-4-8(16)7-3-1-2-6(5-15)9(7)17-10(12,13)14/h1-3H,4H2
InChIKeyVKOUKNKBXVTOKO-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

2-(2-chloroacetyl)-5-(trifluoromethoxy)benzonitrile
CID 171028572
1-[2-bromo-3-(trifluoromethoxy)phenyl]-2-chloroethanone
CID 170997709
3-(bromomethyl)-2-(trifluoromethoxy)benzonitrile
CID 131412754
3-chloro-1-[3-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134626100
ethyl 3-(chloromethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134651257
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
CID 134651948
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
4-(chloromethyl)-2-cyano-3-(trifluoromethoxy)benzoic acid
CID 134628031

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile (CID 171028575) is 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile is N#Cc1cccc(C(=O)CCl)c1OC(F)(F)F.
What is the InChIKey of 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile?
The InChIKey is VKOUKNKBXVTOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c11-4-8(16)7-3-1-2-6(5-15)9(7)17-10(12,13)14/h1-3H,4H2.
What are the key properties of 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile?
3-(2-chloroacetyl)-2-(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 3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 171028575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).