2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile

C11H7ClF3NO2 — CID 170837613

IUPAC2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
SMILESCC(=O)C(Cl)c1cccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-6(17)10(12)7-3-2-4-9(8(7)5-16)18-11(13,14)15/h2-4,10H,1H3
InChIKeyCLOZRPMNZJITLK-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.33
Rot. Bonds3

About 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile

2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile (PubChem CID 170837613) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
PubChem CID170837613
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Name2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
SMILESCC(=O)C(Cl)c1cccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C11H7ClF3NO2/c1-6(17)10(12)7-3-2-4-9(8(7)5-16)18-11(13,14)15/h2-4,10H,1H3
InChIKeyCLOZRPMNZJITLK-UHFFFAOYSA-N
XLogP3.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.33
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-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170837599
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
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-amino-3-(1-chloro-2-oxopropyl)benzonitrile
CID 130779131
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
2-(1-chloro-2-oxopropyl)-6-methoxybenzoic acid
CID 131265931
2-(3-chloro-2-cyanophenoxy)-2,2-difluoroacetic acid
CID 114322410
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
1-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-one
CID 170837607
1-[3-bromo-2-(trifluoromethyl)phenyl]-1-chloropropan-2-one
CID 118854849

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile (CID 170837613) is 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile is CC(=O)C(Cl)c1cccc(OC(F)(F)F)c1C#N.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile?
The InChIKey is CLOZRPMNZJITLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c1-6(17)10(12)7-3-2-4-9(8(7)5-16)18-11(13,14)15/h2-4,10H,1H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile?
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile has a molecular weight of 277.63 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 170837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).