4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile

C16H10F3NO2 — CID 15718536

IUPAC4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H10F3NO2/c1-22-14-7-6-12(16(17,18)19)8-13(14)15(21)11-4-2-10(9-20)3-5-11/h2-8H,1H3
InChIKeyWEMUMWQNPBBNCN-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.82
Rot. Bonds3

About 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile

4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile (PubChem CID 15718536) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
PubChem CID15718536
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H10F3NO2/c1-22-14-7-6-12(16(17,18)19)8-13(14)15(21)11-4-2-10(9-20)3-5-11/h2-8H,1H3
InChIKeyWEMUMWQNPBBNCN-UHFFFAOYSA-N
XLogP3.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
[2-methoxy-5-(trifluoromethyl)phenyl]-phenylmethanol;[2-methoxy-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 160587565
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970683
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile?
The IUPAC name of 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile (CID 15718536) is 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile.
What is the SMILES notation for 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile?
The canonical SMILES for 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile is COc1ccc(C(F)(F)F)cc1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile?
The InChIKey is WEMUMWQNPBBNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c1-22-14-7-6-12(16(17,18)19)8-13(14)15(21)11-4-2-10(9-20)3-5-11/h2-8H,1H3.
What are the key properties of 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile?
4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile has a molecular weight of 305.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile is sourced from PubChem (CID 15718536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).