3-(2,5-difluorophenyl)-4-methylpentanal

C12H14F2O — CID 83835212

IUPAC3-(2,5-difluorophenyl)-4-methylpentanal
SMILESCC(C)C(CC=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O/c1-8(2)10(5-6-15)11-7-9(13)3-4-12(11)14/h3-4,6-8,10H,5H2,1-2H3
InChIKeyHLGRHQVACVJCLX-UHFFFAOYSA-N
MW212.24 g/mol
LogP3.29
Rot. Bonds4

About 3-(2,5-difluorophenyl)-4-methylpentanal

3-(2,5-difluorophenyl)-4-methylpentanal (PubChem CID 83835212) has the molecular formula C12H14F2O and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-4-methylpentanal.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-4-methylpentanal
PubChem CID83835212
Molecular FormulaC12H14F2O
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-(2,5-difluorophenyl)-4-methylpentanal
SMILESCC(C)C(CC=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2O/c1-8(2)10(5-6-15)11-7-9(13)3-4-12(11)14/h3-4,6-8,10H,5H2,1-2H3
InChIKeyHLGRHQVACVJCLX-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 53.29
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-difluorophenyl)-N,3-dimethylbutan-1-amine
CID 83835356
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
CID 86601720
3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
2-(4-bromopentan-2-yl)-1,4-difluorobenzene
CID 64720370
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
3-(2-chloro-5-fluorophenyl)pentanal
CID 83835553
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
(1S)-1-(2,5-difluorophenyl)ethanamine;hydrochloride
CID 53484729
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
2-bromo-1-(2,5-difluorophenyl)propan-1-ol
CID 116863317
3-bromo-4-(2,5-difluorophenyl)pentan-2-one
CID 64720936
5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
CID 117300012

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-4-methylpentanal?
The IUPAC name of 3-(2,5-difluorophenyl)-4-methylpentanal (CID 83835212) is 3-(2,5-difluorophenyl)-4-methylpentanal.
What is the SMILES notation for 3-(2,5-difluorophenyl)-4-methylpentanal?
The canonical SMILES for 3-(2,5-difluorophenyl)-4-methylpentanal is CC(C)C(CC=O)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-4-methylpentanal?
The InChIKey is HLGRHQVACVJCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O/c1-8(2)10(5-6-15)11-7-9(13)3-4-12(11)14/h3-4,6-8,10H,5H2,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)-4-methylpentanal?
3-(2,5-difluorophenyl)-4-methylpentanal has a molecular weight of 212.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-4-methylpentanal is sourced from PubChem (CID 83835212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).