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

C11H11F3O2 — CID 117335856

IUPAC3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1c(O)cccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(5-6-15)10-8(11(12,13)14)3-2-4-9(10)16/h2-4,6-7,16H,5H2,1H3
InChIKeyPLSVSJIKLRQADO-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.10
Rot. Bonds3

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

3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal (PubChem CID 117335856) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
PubChem CID117335856
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1c(O)cccc1C(F)(F)F
InChIInChI=1S/C11H11F3O2/c1-7(5-6-15)10-8(11(12,13)14)3-2-4-9(10)16/h2-4,6-7,16H,5H2,1H3
InChIKeyPLSVSJIKLRQADO-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
CID 117332264
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
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-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
CID 117335858
3-[2-hydroxy-6-(trifluoromethyl)phenyl]propanal
CID 117310513
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
2-butan-2-yl-6-(trifluoromethyl)phenol
CID 10214490
2-(2-aminopropyl)-3-(trifluoromethyl)phenol
CID 117311833
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal (CID 117335856) is 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal is CC(CC=O)c1c(O)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal?
The InChIKey is PLSVSJIKLRQADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(5-6-15)10-8(11(12,13)14)3-2-4-9(10)16/h2-4,6-7,16H,5H2,1H3.
What are the key properties of 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal?
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal has a molecular weight of 232.20 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 117335856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).