4,4,4-trifluoro-3-(3-methylphenyl)butanal

C11H11F3O — CID 115029435

IUPAC4,4,4-trifluoro-3-(3-methylphenyl)butanal
SMILESCc1cccc(C(CC=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O/c1-8-3-2-4-9(7-8)10(5-6-15)11(12,13)14/h2-4,6-7,10H,5H2,1H3
InChIKeyQJSGZKSNXBVBNN-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.23
Rot. Bonds3

About 4,4,4-trifluoro-3-(3-methylphenyl)butanal

4,4,4-trifluoro-3-(3-methylphenyl)butanal (PubChem CID 115029435) has the molecular formula C11H11F3O and a molecular weight of 216.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylphenyl)butanal.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylphenyl)butanal
PubChem CID115029435
Molecular FormulaC11H11F3O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name4,4,4-trifluoro-3-(3-methylphenyl)butanal
SMILESCc1cccc(C(CC=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O/c1-8-3-2-4-9(7-8)10(5-6-15)11(12,13)14/h2-4,6-7,10H,5H2,1H3
InChIKeyQJSGZKSNXBVBNN-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.23
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

3,3,3-trifluoro-2-(3-methylphenyl)propan-1-amine
CID 79016159
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 84783712
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
CID 171237190
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(1R)-3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine;hydrochloride
CID 171209879
ethane;3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine
CID 156724875
methyl (2S,3S)-2-(1-methylindol-3-yl)-3-(3-methylphenyl)-5-oxo-2-phenylpentanoate
CID 132600625

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylphenyl)butanal?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylphenyl)butanal (CID 115029435) is 4,4,4-trifluoro-3-(3-methylphenyl)butanal.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylphenyl)butanal?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylphenyl)butanal is Cc1cccc(C(CC=O)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylphenyl)butanal?
The InChIKey is QJSGZKSNXBVBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O/c1-8-3-2-4-9(7-8)10(5-6-15)11(12,13)14/h2-4,6-7,10H,5H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methylphenyl)butanal?
4,4,4-trifluoro-3-(3-methylphenyl)butanal has a molecular weight of 216.20 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylphenyl)butanal is sourced from PubChem (CID 115029435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).