3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal

C9H7ClF2O2 — CID 117314985

IUPAC3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
SMILESO=CCCc1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C9H7ClF2O2/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h3-4,14H,1-2H2
InChIKeyLBXBWMUOTJORHV-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.46
Rot. Bonds3

About 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal

3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal (PubChem CID 117314985) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal.

Molecular Properties

Compound Name3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
PubChem CID117314985
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
SMILESO=CCCc1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C9H7ClF2O2/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h3-4,14H,1-2H2
InChIKeyLBXBWMUOTJORHV-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)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

2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
2-(4-aminobutyl)-6-chloro-3,4-difluorophenol
CID 117343886
2-(2,5-dichloro-3-fluoro-6-hydroxyphenyl)acetaldehyde
CID 83891004
3-(3-chloro-2,6-difluorophenyl)propanal
CID 53434308
2-[(1-aminocyclopropyl)methyl]-6-chloro-3,4-difluorophenol
CID 117339512
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
CID 117305933
3-(5-bromo-2,3-difluoro-6-methoxyphenyl)propanal
CID 117447246
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84797137
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
CID 117418213
3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
CID 174978085
3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
CID 117117757
3-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 84696203

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal?
The IUPAC name of 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal (CID 117314985) is 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal.
What is the SMILES notation for 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal?
The canonical SMILES for 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal is O=CCCc1c(O)c(Cl)cc(F)c1F.
What is the InChIKey of 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal?
The InChIKey is LBXBWMUOTJORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h3-4,14H,1-2H2.
What are the key properties of 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal?
3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal has a molecular weight of 220.60 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal is sourced from PubChem (CID 117314985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).