3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde

C15H18F2O — CID 84729037

IUPAC3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde
SMILESCC(F)(F)C1(c2cccc(C=O)c2)CCCCC1
InChIInChI=1S/C15H18F2O/c1-14(16,17)15(8-3-2-4-9-15)13-7-5-6-12(10-13)11-18/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyUGKANDHSXCSBEJ-UHFFFAOYSA-N
MW252.30 g/mol
LogP4.36
Rot. Bonds3

About 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde

3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde (PubChem CID 84729037) has the molecular formula C15H18F2O and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde
PubChem CID84729037
Molecular FormulaC15H18F2O
Molecular Weight252.30 g/mol
Exact Mass252.13
IUPAC Name3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde
SMILESCC(F)(F)C1(c2cccc(C=O)c2)CCCCC1
InChIInChI=1S/C15H18F2O/c1-14(16,17)15(8-3-2-4-9-15)13-7-5-6-12(10-13)11-18/h5-7,10-11H,2-4,8-9H2,1H3
InChIKeyUGKANDHSXCSBEJ-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(1,1-difluoroethyl)cyclobutyl]-3-fluorobenzene
CID 84723631
3-(1-aminocyclopropyl)benzaldehyde
CID 55296050
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
3-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
CID 125489589
2-[1-(1,1-difluoroethyl)cyclobutyl]phenol
CID 84723399
3-(3-fluoro-1-methylpyrrolidin-3-yl)benzaldehyde
CID 105460283
3-(3-fluorothiolan-3-yl)benzaldehyde
CID 84723187
3-(4-hydroxy-1-methylpiperidin-4-yl)benzaldehyde
CID 105474106
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
2-[1-(1,1-difluoroethyl)cyclopropyl]benzaldehyde
CID 84723107
1-fluoro-3-[1-(2-fluoropropan-2-yl)cyclopropyl]benzene
CID 84720738
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde?
The IUPAC name of 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde (CID 84729037) is 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde.
What is the SMILES notation for 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde?
The canonical SMILES for 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde is CC(F)(F)C1(c2cccc(C=O)c2)CCCCC1.
What is the InChIKey of 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde?
The InChIKey is UGKANDHSXCSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O/c1-14(16,17)15(8-3-2-4-9-15)13-7-5-6-12(10-13)11-18/h5-7,10-11H,2-4,8-9H2,1H3.
What are the key properties of 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde?
3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde has a molecular weight of 252.30 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-difluoroethyl)cyclohexyl]benzaldehyde is sourced from PubChem (CID 84729037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).