2-[(2,5-difluorophenyl)methyl]butanal

C11H12F2O — CID 83831494

IUPAC2-[(2,5-difluorophenyl)methyl]butanal
SMILESCCC(C=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O/c1-2-8(7-14)5-9-6-10(12)3-4-11(9)13/h3-4,6-8H,2,5H2,1H3
InChIKeyVFDYYAWVANIZKB-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.73
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methyl]butanal

2-[(2,5-difluorophenyl)methyl]butanal (PubChem CID 83831494) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]butanal.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]butanal
PubChem CID83831494
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name2-[(2,5-difluorophenyl)methyl]butanal
SMILESCCC(C=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O/c1-2-8(7-14)5-9-6-10(12)3-4-11(9)13/h3-4,6-8H,2,5H2,1H3
InChIKeyVFDYYAWVANIZKB-UHFFFAOYSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.73
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-ethyl-1,4-difluorobenzene
CID 23202513
2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
CID 83834776
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
CID 63559937
2-(3-bromo-2-methylpentyl)-1,4-difluorobenzene
CID 63560139
4-(2,5-difluorophenyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81016553
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
2-ethyl-1,4-difluorobenzene;octane
CID 144692824
2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]butanal?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]butanal (CID 83831494) is 2-[(2,5-difluorophenyl)methyl]butanal.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]butanal?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]butanal is CCC(C=O)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]butanal?
The InChIKey is VFDYYAWVANIZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-2-8(7-14)5-9-6-10(12)3-4-11(9)13/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]butanal?
2-[(2,5-difluorophenyl)methyl]butanal has a molecular weight of 198.21 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]butanal is sourced from PubChem (CID 83831494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).