4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile

C10H6F3NO2 — CID 171019026

IUPAC4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(O)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO2/c1-5(15)6-2-8(10(11,12)13)7(4-14)9(16)3-6/h2-3,16H,1H3
InChIKeyCWVHJUWJWNHDGJ-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.49
Rot. Bonds1

About 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile

4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile (PubChem CID 171019026) has the molecular formula C10H6F3NO2 and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
PubChem CID171019026
Molecular FormulaC10H6F3NO2
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(O)c(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F3NO2/c1-5(15)6-2-8(10(11,12)13)7(4-14)9(16)3-6/h2-3,16H,1H3
InChIKeyCWVHJUWJWNHDGJ-UHFFFAOYSA-N
XLogP2.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
CID 166528346
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
methyl 3-chloro-4-cyano-5-(trifluoromethyl)benzoate
CID 134646245
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
1-[3-fluoro-4-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 171022050
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile (CID 171019026) is 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile is CC(=O)c1cc(O)c(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile?
The InChIKey is CWVHJUWJWNHDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2/c1-5(15)6-2-8(10(11,12)13)7(4-14)9(16)3-6/h2-3,16H,1H3.
What are the key properties of 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile?
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile has a molecular weight of 229.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171019026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).