6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile

C10H5ClF3NO2 — CID 171004647

IUPAC6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
SMILESCC(=O)c1ccc(OC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H5ClF3NO2/c1-5(16)6-2-3-8(17-10(12,13)14)9(11)7(6)4-15/h2-3H,1H3
InChIKeyWYKZDOFPYHOHTL-UHFFFAOYSA-N
MW263.60 g/mol
LogP3.31
Rot. Bonds2

About 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile

6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile (PubChem CID 171004647) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
PubChem CID171004647
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
SMILESCC(=O)c1ccc(OC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H5ClF3NO2/c1-5(16)6-2-3-8(17-10(12,13)14)9(11)7(6)4-15/h2-3H,1H3
InChIKeyWYKZDOFPYHOHTL-UHFFFAOYSA-N
XLogP3.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
1-[2-chloro-6-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 171006044
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 118999965

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile?
The IUPAC name of 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile (CID 171004647) is 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile is CC(=O)c1ccc(OC(F)(F)F)c(Cl)c1C#N.
What is the InChIKey of 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile?
The InChIKey is WYKZDOFPYHOHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c1-5(16)6-2-3-8(17-10(12,13)14)9(11)7(6)4-15/h2-3H,1H3.
What are the key properties of 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile?
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile has a molecular weight of 263.60 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 171004647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).