3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal

C11H12F2O — CID 117287739

IUPAC3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
SMILESCC(F)c1c(F)cccc1CCC=O
InChIInChI=1S/C11H12F2O/c1-8(12)11-9(5-3-7-14)4-2-6-10(11)13/h2,4,6-8H,3,5H2,1H3
InChIKeyXUVKKRBMMOCPMK-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.99
Rot. Bonds4

About 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal

3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal (PubChem CID 117287739) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
PubChem CID117287739
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
SMILESCC(F)c1c(F)cccc1CCC=O
InChIInChI=1S/C11H12F2O/c1-8(12)11-9(5-3-7-14)4-2-6-10(11)13/h2,4,6-8H,3,5H2,1H3
InChIKeyXUVKKRBMMOCPMK-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal 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

3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
CID 117305936
[3-fluoro-2-(1-fluoroethyl)phenyl]methanamine
CID 84654036
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-(3-fluoro-2-hydroxyphenyl)propanal
CID 117276587
3-[2-(difluoromethyl)-3-iodophenyl]propanal
CID 134621173
3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
CID 134621169
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
2-[3-fluoro-2-(1-fluoroethyl)phenyl]propan-1-ol
CID 117289376
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
CID 117328595
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
3-(2-methylphenyl)propanal
CID 15191870
3-(4-fluoro-2,3-dimethylphenyl)propanal
CID 88680004

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal?
The IUPAC name of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal (CID 117287739) is 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal?
The canonical SMILES for 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal is CC(F)c1c(F)cccc1CCC=O.
What is the InChIKey of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal?
The InChIKey is XUVKKRBMMOCPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-8(12)11-9(5-3-7-14)4-2-6-10(11)13/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal?
3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal has a molecular weight of 198.21 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal is sourced from PubChem (CID 117287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).