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

C12H14F2O — CID 117302958

IUPAC3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
SMILESCC(F)c1c(F)cccc1C(C)CC=O
InChIInChI=1S/C12H14F2O/c1-8(6-7-15)10-4-3-5-11(14)12(10)9(2)13/h3-5,7-9H,6H2,1-2H3
InChIKeyNRYNPLYGQFTURP-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.55
Rot. Bonds4

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

3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal (PubChem CID 117302958) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
PubChem CID117302958
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
SMILESCC(F)c1c(F)cccc1C(C)CC=O
InChIInChI=1S/C12H14F2O/c1-8(6-7-15)10-4-3-5-11(14)12(10)9(2)13/h3-5,7-9H,6H2,1-2H3
InChIKeyNRYNPLYGQFTURP-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.55
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]butanal 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

2-[3-fluoro-2-(1-fluoroethyl)phenyl]propan-1-ol
CID 117289376
3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
CID 117287739
1-[3-fluoro-2-(1-fluoroethyl)phenyl]ethanol
CID 84660540
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
3-fluoro-3-(2-fluorophenyl)propanal
CID 105434362
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
ethyl 2-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117362052
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
(3R)-3-phenylbutanal
CID 10877278
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal?
The IUPAC name of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal (CID 117302958) is 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal.
What is the SMILES notation for 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal?
The canonical SMILES for 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal is CC(F)c1c(F)cccc1C(C)CC=O.
What is the InChIKey of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal?
The InChIKey is NRYNPLYGQFTURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-8(6-7-15)10-4-3-5-11(14)12(10)9(2)13/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal?
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal has a molecular weight of 212.24 g/mol, XLogP of 3.55, 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]butanal is sourced from PubChem (CID 117302958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).