3-(2-chloro-6-fluoro-3-methylphenyl)butanal

C11H12ClFO — CID 117305966

IUPAC3-(2-chloro-6-fluoro-3-methylphenyl)butanal
SMILESCc1ccc(F)c(C(C)CC=O)c1Cl
InChIInChI=1S/C11H12ClFO/c1-7(5-6-14)10-9(13)4-3-8(2)11(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyRKLLNUKTMISYQU-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.48
Rot. Bonds3

About 3-(2-chloro-6-fluoro-3-methylphenyl)butanal

3-(2-chloro-6-fluoro-3-methylphenyl)butanal (PubChem CID 117305966) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-3-methylphenyl)butanal.

Molecular Properties

Compound Name3-(2-chloro-6-fluoro-3-methylphenyl)butanal
PubChem CID117305966
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name3-(2-chloro-6-fluoro-3-methylphenyl)butanal
SMILESCc1ccc(F)c(C(C)CC=O)c1Cl
InChIInChI=1S/C11H12ClFO/c1-7(5-6-14)10-9(13)4-3-8(2)11(10)12/h3-4,6-7H,5H2,1-2H3
InChIKeyRKLLNUKTMISYQU-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
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-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
CID 117308639
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
3-(2,5-difluoro-3,6-dimethylphenyl)butanal
CID 117302967
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290
methyl 2-(2-chloro-6-fluoro-3-methylphenyl)propanoate
CID 175668376
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
CID 66512428

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-3-methylphenyl)butanal?
The IUPAC name of 3-(2-chloro-6-fluoro-3-methylphenyl)butanal (CID 117305966) is 3-(2-chloro-6-fluoro-3-methylphenyl)butanal.
What is the SMILES notation for 3-(2-chloro-6-fluoro-3-methylphenyl)butanal?
The canonical SMILES for 3-(2-chloro-6-fluoro-3-methylphenyl)butanal is Cc1ccc(F)c(C(C)CC=O)c1Cl.
What is the InChIKey of 3-(2-chloro-6-fluoro-3-methylphenyl)butanal?
The InChIKey is RKLLNUKTMISYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-7(5-6-14)10-9(13)4-3-8(2)11(10)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluoro-3-methylphenyl)butanal?
3-(2-chloro-6-fluoro-3-methylphenyl)butanal has a molecular weight of 214.67 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-3-methylphenyl)butanal is sourced from PubChem (CID 117305966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).