2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile

C12H9ClF3NO2 — CID 170837599

IUPAC2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)C(Cl)c1cccc(OC(F)(F)F)c1CC#N
InChIInChI=1S/C12H9ClF3NO2/c1-7(18)11(13)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,11H,5H2,1H3
InChIKeyOKVYFOZIXBLBII-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile

2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 170837599) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID170837599
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)C(Cl)c1cccc(OC(F)(F)F)c1CC#N
InChIInChI=1S/C12H9ClF3NO2/c1-7(18)11(13)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,11H,5H2,1H3
InChIKeyOKVYFOZIXBLBII-UHFFFAOYSA-N
XLogP3.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.52
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-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 118813848
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 166640657
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
2-chloro-N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 62225529
2-[2-(1-bromo-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837369
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile (CID 170837599) is 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile is CC(=O)C(Cl)c1cccc(OC(F)(F)F)c1CC#N.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is OKVYFOZIXBLBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c1-7(18)11(13)9-3-2-4-10(8(9)5-6-17)19-12(14,15)16/h2-4,11H,5H2,1H3.
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile?
2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 291.66 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 170837599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).