1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

C16H12F3NO2 — CID 151813281

IUPAC1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)C=CC(C(F)(F)F)=CC2=O)cc1
InChIInChI=1S/C16H12F3NO2/c1-22-13-4-2-11(3-5-13)9-15(10-20)7-6-12(8-14(15)21)16(17,18)19/h2-8H,9H2,1H3
InChIKeySBBICSIBWXWGDZ-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.38
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile

1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 151813281) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID151813281
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)C=CC(C(F)(F)F)=CC2=O)cc1
InChIInChI=1S/C16H12F3NO2/c1-22-13-4-2-11(3-5-13)9-15(10-20)7-6-12(8-14(15)21)16(17,18)19/h2-8H,9H2,1H3
InChIKeySBBICSIBWXWGDZ-UHFFFAOYSA-N
XLogP3.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 151813281) is 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is COc1ccc(CC2(C#N)C=CC(C(F)(F)F)=CC2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is SBBICSIBWXWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-22-13-4-2-11(3-5-13)9-15(10-20)7-6-12(8-14(15)21)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile?
1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 307.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-6-oxo-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 151813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).