3-[2-(difluoromethyl)phenyl]butanal

C11H12F2O — CID 117287781

IUPAC3-[2-(difluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1C(F)F
InChIInChI=1S/C11H12F2O/c1-8(6-7-14)9-4-2-3-5-10(9)11(12)13/h2-5,7-8,11H,6H2,1H3
InChIKeyREQKAWOONFTBNO-UHFFFAOYSA-N
MW198.21 g/mol
LogP3.32
Rot. Bonds4

About 3-[2-(difluoromethyl)phenyl]butanal

3-[2-(difluoromethyl)phenyl]butanal (PubChem CID 117287781) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-(difluoromethyl)phenyl]butanal
PubChem CID117287781
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name3-[2-(difluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1ccccc1C(F)F
InChIInChI=1S/C11H12F2O/c1-8(6-7-14)9-4-2-3-5-10(9)11(12)13/h2-5,7-8,11H,6H2,1H3
InChIKeyREQKAWOONFTBNO-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
(3R)-3-phenylbutanal
CID 10877278
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999
3-(2-morpholin-4-ylphenyl)butanal
CID 117338487
3-[3-(difluoromethyl)-2-hydroxy-5-propan-2-ylphenyl]butanal
CID 117394047
1-(difluoromethyl)-2-propan-2-ylbenzene
CID 58978051
N-[2-hydroxy-6-(4-oxobutan-2-yl)phenyl]acetamide
CID 117315615
3-[4-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328539
N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117391630
3-[2-(thian-4-yloxy)phenyl]butanal
CID 117415908

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2-(difluoromethyl)phenyl]butanal (CID 117287781) is 3-[2-(difluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-(difluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2-(difluoromethyl)phenyl]butanal is CC(CC=O)c1ccccc1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)phenyl]butanal?
The InChIKey is REQKAWOONFTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O/c1-8(6-7-14)9-4-2-3-5-10(9)11(12)13/h2-5,7-8,11H,6H2,1H3.
What are the key properties of 3-[2-(difluoromethyl)phenyl]butanal?
3-[2-(difluoromethyl)phenyl]butanal has a molecular weight of 198.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)phenyl]butanal is sourced from PubChem (CID 117287781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).