2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde

C16H18F2O — CID 90410997

IUPAC2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)=C(c2ccc(C(F)F)cc2)C1
InChIInChI=1S/C16H18F2O/c1-16(2)8-7-13(10-19)14(9-16)11-3-5-12(6-4-11)15(17)18/h3-6,10,15H,7-9H2,1-2H3
InChIKeyIZOVUNBZYGRUKF-UHFFFAOYSA-N
MW264.31 g/mol
LogP4.79
Rot. Bonds3

About 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde

2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde (PubChem CID 90410997) has the molecular formula C16H18F2O and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde
PubChem CID90410997
Molecular FormulaC16H18F2O
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Name2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde
SMILESCC1(C)CCC(C=O)=C(c2ccc(C(F)F)cc2)C1
InChIInChI=1S/C16H18F2O/c1-16(2)8-7-13(10-19)14(9-16)11-3-5-12(6-4-11)15(17)18/h3-6,10,15H,7-9H2,1-2H3
InChIKeyIZOVUNBZYGRUKF-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde (CID 90410997) is 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde is CC1(C)CCC(C=O)=C(c2ccc(C(F)F)cc2)C1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
The InChIKey is IZOVUNBZYGRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O/c1-16(2)8-7-13(10-19)14(9-16)11-3-5-12(6-4-11)15(17)18/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde?
2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde has a molecular weight of 264.31 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-4,4-dimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 90410997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).