3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal

C11H12ClFO — CID 117305933

IUPAC3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
SMILESCc1cc(Cl)c(F)c(CCC=O)c1C
InChIInChI=1S/C11H12ClFO/c1-7-6-10(12)11(13)9(8(7)2)4-3-5-14/h5-6H,3-4H2,1-2H3
InChIKeyKNTOCFHXUCOHRO-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.23
Rot. Bonds3

About 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal

3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal (PubChem CID 117305933) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
PubChem CID117305933
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
SMILESCc1cc(Cl)c(F)c(CCC=O)c1C
InChIInChI=1S/C11H12ClFO/c1-7-6-10(12)11(13)9(8(7)2)4-3-5-14/h5-6H,3-4H2,1-2H3
InChIKeyKNTOCFHXUCOHRO-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.23
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-chloro-2-fluoro-5,6-dimethylphenyl)propan-1-amine
CID 117307547
3-(3-chloro-2-fluoro-5-methylphenyl)propanal
CID 117289566
3-(3-chloro-2,6-difluorophenyl)propanal
CID 53434308
3-(2-hydroxy-3,4,6-trimethylphenyl)propanal
CID 117117757
3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
CID 117314985
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
CID 117418213
3-(4-hydroxy-2,3,6-trimethylphenyl)propanal
CID 117117751
3-(2-chloroethyl)-1,2,4,5-tetramethylbenzene
CID 53403936
2-(2-fluoro-3,5,6-trimethylphenyl)ethanamine
CID 84768579
1-(3-chloro-2,6-difluoro-5-methylphenyl)propan-2-ol
CID 117315026
3-(5-bromo-2-fluoro-3-methylphenyl)propanal
CID 117363991
3-(5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenyl)propanal
CID 117390156

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal?
The IUPAC name of 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal (CID 117305933) is 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal.
What is the SMILES notation for 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal?
The canonical SMILES for 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal is Cc1cc(Cl)c(F)c(CCC=O)c1C.
What is the InChIKey of 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal?
The InChIKey is KNTOCFHXUCOHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-7-6-10(12)11(13)9(8(7)2)4-3-5-14/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal?
3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal has a molecular weight of 214.67 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal is sourced from PubChem (CID 117305933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).