3-[2-methyl-6-(trifluoromethyl)phenyl]butanal

C12H13F3O — CID 117332264

IUPAC3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
SMILESCc1cccc(C(F)(F)F)c1C(C)CC=O
InChIInChI=1S/C12H13F3O/c1-8-4-3-5-10(12(13,14)15)11(8)9(2)6-7-16/h3-5,7,9H,6H2,1-2H3
InChIKeyAGUHSQUBRCYHJN-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.71
Rot. Bonds3

About 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal

3-[2-methyl-6-(trifluoromethyl)phenyl]butanal (PubChem CID 117332264) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
PubChem CID117332264
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
SMILESCc1cccc(C(F)(F)F)c1C(C)CC=O
InChIInChI=1S/C12H13F3O/c1-8-4-3-5-10(12(13,14)15)11(8)9(2)6-7-16/h3-5,7,9H,6H2,1-2H3
InChIKeyAGUHSQUBRCYHJN-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.71
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-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butanal
CID 117437879
2-butan-2-yl-1,3-bis(trifluoromethyl)benzene
CID 20823616
3-amino-2-[2-methyl-6-(trifluoromethyl)phenyl]propanoic acid
CID 84706093
(3R)-3-phenylbutanal
CID 10877278
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-[2-(difluoromethyl)-3-(trifluoromethyl)phenyl]propanal
CID 134621169
3-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475142
2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal (CID 117332264) is 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal is Cc1cccc(C(F)(F)F)c1C(C)CC=O.
What is the InChIKey of 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal?
The InChIKey is AGUHSQUBRCYHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-8-4-3-5-10(12(13,14)15)11(8)9(2)6-7-16/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal?
3-[2-methyl-6-(trifluoromethyl)phenyl]butanal has a molecular weight of 230.23 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 117332264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).