2-[4-(chloromethyl)-3-fluorophenyl]propanal

C10H10ClFO — CID 134639738

IUPAC2-[4-(chloromethyl)-3-fluorophenyl]propanal
SMILESCC(C=O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C10H10ClFO/c1-7(6-13)8-2-3-9(5-11)10(12)4-8/h2-4,6-7H,5H2,1H3
InChIKeyJPDMVMSNJSYKNI-UHFFFAOYSA-N
MW200.64 g/mol
LogP2.87
Rot. Bonds3

About 2-[4-(chloromethyl)-3-fluorophenyl]propanal

2-[4-(chloromethyl)-3-fluorophenyl]propanal (PubChem CID 134639738) has the molecular formula C10H10ClFO and a molecular weight of 200.64 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-3-fluorophenyl]propanal.

Molecular Properties

Compound Name2-[4-(chloromethyl)-3-fluorophenyl]propanal
PubChem CID134639738
Molecular FormulaC10H10ClFO
Molecular Weight200.64 g/mol
Exact Mass200.04
IUPAC Name2-[4-(chloromethyl)-3-fluorophenyl]propanal
SMILESCC(C=O)c1ccc(CCl)c(F)c1
InChIInChI=1S/C10H10ClFO/c1-7(6-13)8-2-3-9(5-11)10(12)4-8/h2-4,6-7H,5H2,1H3
InChIKeyJPDMVMSNJSYKNI-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethyl)-3-fluorophenyl]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-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
2-[4-(bromomethyl)-3-hydroxyphenyl]propanal
CID 134639958
2-(3-amino-4-ethylphenyl)propanal
CID 134639349
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
2-[3-chloro-4-(4-chloro-2-fluorophenyl)phenyl]propanal
CID 21406797
2-(3-fluoro-4-hexa-2,4-dien-3-ylphenyl)propanal
CID 90770571
2-(3-fluorophenyl)propanal
CID 20610109
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
2-chlorobutane;2-[3-fluoro-4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]propanal
CID 143928423
2-(4-chloro-3-methylphenyl)propanal
CID 57241327
2-[4-(2-fluorophenyl)-3-methoxyphenyl]propanal
CID 21320569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-3-fluorophenyl]propanal?
The IUPAC name of 2-[4-(chloromethyl)-3-fluorophenyl]propanal (CID 134639738) is 2-[4-(chloromethyl)-3-fluorophenyl]propanal.
What is the SMILES notation for 2-[4-(chloromethyl)-3-fluorophenyl]propanal?
The canonical SMILES for 2-[4-(chloromethyl)-3-fluorophenyl]propanal is CC(C=O)c1ccc(CCl)c(F)c1.
What is the InChIKey of 2-[4-(chloromethyl)-3-fluorophenyl]propanal?
The InChIKey is JPDMVMSNJSYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO/c1-7(6-13)8-2-3-9(5-11)10(12)4-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-3-fluorophenyl]propanal?
2-[4-(chloromethyl)-3-fluorophenyl]propanal has a molecular weight of 200.64 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-3-fluorophenyl]propanal is sourced from PubChem (CID 134639738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).