4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile

C11H8F3NO — CID 131623525

IUPAC4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-6-3-9(7(2)16)10(11(12,13)14)4-8(6)5-15/h3-4H,1-2H3
InChIKeyFDWIGAFQMNTIGI-UHFFFAOYSA-N
MW227.18 g/mol
LogP3.09
Rot. Bonds1

About 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile

4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile (PubChem CID 131623525) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
PubChem CID131623525
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
SMILESCC(=O)c1cc(C)c(C#N)cc1C(F)(F)F
InChIInChI=1S/C11H8F3NO/c1-6-3-9(7(2)16)10(11(12,13)14)4-8(6)5-15/h3-4H,1-2H3
InChIKeyFDWIGAFQMNTIGI-UHFFFAOYSA-N
XLogP3.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
5-acetyl-2-(difluoromethyl)-4-(trifluoromethyl)benzonitrile
CID 171030905
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
4-(hydroxymethyl)-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131581485
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile (CID 131623525) is 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile is CC(=O)c1cc(C)c(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is FDWIGAFQMNTIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-6-3-9(7(2)16)10(11(12,13)14)4-8(6)5-15/h3-4H,1-2H3.
What are the key properties of 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile?
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 227.18 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 131623525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).