3-(3,4-difluoro-5-methylphenyl)butanal

C11H12F2O — CID 117287779

IUPAC3-(3,4-difluoro-5-methylphenyl)butanal
SMILESCc1cc(C(C)CC=O)cc(F)c1F
InChIInChI=1S/C11H12F2O/c1-7(3-4-14)9-5-8(2)11(13)10(12)6-9/h4-7H,3H2,1-2H3
InChIKeyYUFXHRJCSFNURP-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.97
Rot. Bonds3

About 3-(3,4-difluoro-5-methylphenyl)butanal

3-(3,4-difluoro-5-methylphenyl)butanal (PubChem CID 117287779) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methylphenyl)butanal
PubChem CID117287779
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name3-(3,4-difluoro-5-methylphenyl)butanal
SMILESCc1cc(C(C)CC=O)cc(F)c1F
InChIInChI=1S/C11H12F2O/c1-7(3-4-14)9-5-8(2)11(13)10(12)6-9/h4-7H,3H2,1-2H3
InChIKeyYUFXHRJCSFNURP-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.97
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

2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-(2,5-difluoro-3,6-dimethylphenyl)butanal
CID 117302967
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
methyl 2,3-dimethyl-5-(4-oxobutan-2-yl)benzoate
CID 117340588
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
CID 117328530

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-methylphenyl)butanal?
The IUPAC name of 3-(3,4-difluoro-5-methylphenyl)butanal (CID 117287779) is 3-(3,4-difluoro-5-methylphenyl)butanal.
What is the SMILES notation for 3-(3,4-difluoro-5-methylphenyl)butanal?
The canonical SMILES for 3-(3,4-difluoro-5-methylphenyl)butanal is Cc1cc(C(C)CC=O)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methylphenyl)butanal?
The InChIKey is YUFXHRJCSFNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-7(3-4-14)9-5-8(2)11(13)10(12)6-9/h4-7H,3H2,1-2H3.
What are the key properties of 3-(3,4-difluoro-5-methylphenyl)butanal?
3-(3,4-difluoro-5-methylphenyl)butanal has a molecular weight of 198.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methylphenyl)butanal is sourced from PubChem (CID 117287779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).