4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde

C14H16F2O2 — CID 115047309

IUPAC4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde
SMILESO=Cc1ccc(C(C(F)F)C2CCOCC2)cc1
InChIInChI=1S/C14H16F2O2/c15-14(16)13(12-5-7-18-8-6-12)11-3-1-10(9-17)2-4-11/h1-4,9,12-14H,5-8H2
InChIKeyHRMLJIOQAMZWJH-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.27
Rot. Bonds4

About 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde

4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde (PubChem CID 115047309) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde
PubChem CID115047309
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde
SMILESO=Cc1ccc(C(C(F)F)C2CCOCC2)cc1
InChIInChI=1S/C14H16F2O2/c15-14(16)13(12-5-7-18-8-6-12)11-3-1-10(9-17)2-4-11/h1-4,9,12-14H,5-8H2
InChIKeyHRMLJIOQAMZWJH-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]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

4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518
4-[2,2-difluoro-1-(oxan-4-yl)ethyl]aniline
CID 115044138
4-(1-cyclopropyl-2-fluoroethyl)benzaldehyde
CID 115019023
4-[2-methyl-1-(4-methylphenyl)propyl]oxane
CID 170430270
4-[4-(difluoromethyl)phenyl]benzaldehyde
CID 146027072
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
4-[chloro(fluoro)methyl]benzaldehyde
CID 54039604
4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
CID 115047789
4-(1-pyrrolidin-3-ylethyl)benzaldehyde
CID 115023128
4-(oxolan-3-ylmethyl)benzaldehyde
CID 105444209
4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
CID 115049999
4-[2-(difluoromethyl)cyclobutyl]benzaldehyde
CID 115026728

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The IUPAC name of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde (CID 115047309) is 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde.
What is the SMILES notation for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The canonical SMILES for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde is O=Cc1ccc(C(C(F)F)C2CCOCC2)cc1.
What is the InChIKey of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
The InChIKey is HRMLJIOQAMZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-14(16)13(12-5-7-18-8-6-12)11-3-1-10(9-17)2-4-11/h1-4,9,12-14H,5-8H2.
What are the key properties of 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde?
4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde has a molecular weight of 254.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-1-(oxan-4-yl)ethyl]benzaldehyde is sourced from PubChem (CID 115047309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).