3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal

C11H11F3O — CID 117307817

IUPAC3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(CF)cc(F)c1F
InChIInChI=1S/C11H11F3O/c1-7(2-3-15)9-4-8(6-12)5-10(13)11(9)14/h3-5,7H,2,6H2,1H3
InChIKeyKTJOBFKBSVZXEV-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.13
Rot. Bonds4

About 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal

3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal (PubChem CID 117307817) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
PubChem CID117307817
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(CF)cc(F)c1F
InChIInChI=1S/C11H11F3O/c1-7(2-3-15)9-4-8(6-12)5-10(13)11(9)14/h3-5,7H,2,6H2,1H3
InChIKeyKTJOBFKBSVZXEV-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.13
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-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
CID 117328530
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]butanal
CID 117466879
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
2-amino-1-[2,3-difluoro-5-(fluoromethyl)phenyl]ethanol
CID 84672949
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(5-bromo-2,3-difluoro-4-methoxyphenyl)butanal
CID 117472932
3-(5-bromo-3,4-difluoro-2-methoxyphenyl)butanal
CID 117472934
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal (CID 117307817) is 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal is CC(CC=O)c1cc(CF)cc(F)c1F.
What is the InChIKey of 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal?
The InChIKey is KTJOBFKBSVZXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-7(2-3-15)9-4-8(6-12)5-10(13)11(9)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal?
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal has a molecular weight of 216.20 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal is sourced from PubChem (CID 117307817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).