3-(2,5-difluoro-3,6-dimethylphenyl)butanal

C12H14F2O — CID 117302967

IUPAC3-(2,5-difluoro-3,6-dimethylphenyl)butanal
SMILESCc1cc(F)c(C)c(C(C)CC=O)c1F
InChIInChI=1S/C12H14F2O/c1-7(4-5-15)11-9(3)10(13)6-8(2)12(11)14/h5-7H,4H2,1-3H3
InChIKeyNHOSPQPFFCGFKS-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.27
Rot. Bonds3

About 3-(2,5-difluoro-3,6-dimethylphenyl)butanal

3-(2,5-difluoro-3,6-dimethylphenyl)butanal (PubChem CID 117302967) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(2,5-difluoro-3,6-dimethylphenyl)butanal.

Molecular Properties

Compound Name3-(2,5-difluoro-3,6-dimethylphenyl)butanal
PubChem CID117302967
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-(2,5-difluoro-3,6-dimethylphenyl)butanal
SMILESCc1cc(F)c(C)c(C(C)CC=O)c1F
InChIInChI=1S/C12H14F2O/c1-7(4-5-15)11-9(3)10(13)6-8(2)12(11)14/h5-7H,4H2,1-3H3
InChIKeyNHOSPQPFFCGFKS-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.27
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-(2,5-difluoro-3,6-dimethylphenyl)propan-1-amine
CID 117288685
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)butanal
CID 117466883
3-(3-bromo-2,5-difluoro-6-hydroxyphenyl)butanal
CID 117447250
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-3,6-dimethylphenyl)butanal?
The IUPAC name of 3-(2,5-difluoro-3,6-dimethylphenyl)butanal (CID 117302967) is 3-(2,5-difluoro-3,6-dimethylphenyl)butanal.
What is the SMILES notation for 3-(2,5-difluoro-3,6-dimethylphenyl)butanal?
The canonical SMILES for 3-(2,5-difluoro-3,6-dimethylphenyl)butanal is Cc1cc(F)c(C)c(C(C)CC=O)c1F.
What is the InChIKey of 3-(2,5-difluoro-3,6-dimethylphenyl)butanal?
The InChIKey is NHOSPQPFFCGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-7(4-5-15)11-9(3)10(13)6-8(2)12(11)14/h5-7H,4H2,1-3H3.
What are the key properties of 3-(2,5-difluoro-3,6-dimethylphenyl)butanal?
3-(2,5-difluoro-3,6-dimethylphenyl)butanal has a molecular weight of 212.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-3,6-dimethylphenyl)butanal is sourced from PubChem (CID 117302967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).