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

C11H12ClFO — CID 117305936

IUPAC3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
SMILESCC(F)c1c(Cl)cccc1CCC=O
InChIInChI=1S/C11H12ClFO/c1-8(13)11-9(5-3-7-14)4-2-6-10(11)12/h2,4,6-8H,3,5H2,1H3
InChIKeyODEOAWGRXYNAMA-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.50
Rot. Bonds4

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

3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal (PubChem CID 117305936) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
PubChem CID117305936
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal
SMILESCC(F)c1c(Cl)cccc1CCC=O
InChIInChI=1S/C11H12ClFO/c1-8(13)11-9(5-3-7-14)4-2-6-10(11)12/h2,4,6-8H,3,5H2,1H3
InChIKeyODEOAWGRXYNAMA-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-2-(1-fluoroethyl)phenyl]propanal
CID 117287739
2-[3-chloro-2-(1-fluoroethyl)phenyl]ethanol
CID 117291223
3-[2-(difluoromethyl)-3-iodophenyl]propanal
CID 134621173
3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117400631
3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
CID 134621169
4-(3-chloro-2-fluorophenyl)butanal
CID 102861971
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
2-[2-(chloromethyl)-6-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809890
(1R,2S)-1-amino-1-(2-chloro-6-ethylphenyl)propan-2-ol
CID 130692242
3-chloro-2-(1-fluoroethyl)benzonitrile
CID 117279674

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal?
The IUPAC name of 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal (CID 117305936) is 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal?
The canonical SMILES for 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal is CC(F)c1c(Cl)cccc1CCC=O.
What is the InChIKey of 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal?
The InChIKey is ODEOAWGRXYNAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-8(13)11-9(5-3-7-14)4-2-6-10(11)12/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal?
3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal has a molecular weight of 214.67 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(1-fluoroethyl)phenyl]propanal is sourced from PubChem (CID 117305936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).