2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

C11H8F3NO2 — CID 171024772

IUPAC2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C11H8F3NO2/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-6H,2H2,1H3
InChIKeyINPZUSDLSFKJNW-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile

2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 171024772) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID171024772
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
SMILESCOc1cc(CC#N)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C11H8F3NO2/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-6H,2H2,1H3
InChIKeyINPZUSDLSFKJNW-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
4-(cyanomethyl)-2-formyl-5-(trifluoromethyl)benzonitrile
CID 171031218
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
5-ethoxy-2-methoxy-4-(trifluoromethyl)benzaldehyde
CID 171417410
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
3-(cyanomethyl)-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171031221
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214

Frequently Asked Questions

What is the IUPAC name of 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile (CID 171024772) is 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is COc1cc(CC#N)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is INPZUSDLSFKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-10-5-7(2-3-15)9(11(12,13)14)4-8(10)6-16/h4-6H,2H2,1H3.
What are the key properties of 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile?
2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 243.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 171024772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).