3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal

C11H11F3O2 — CID 117335858

IUPAC3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H11F3O2/c1-7(4-5-15)9-6-8(11(12,13)14)2-3-10(9)16/h2-3,5-7,16H,4H2,1H3
InChIKeySIJPAXPANZZUNA-UHFFFAOYSA-N
MW232.20 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal

3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal (PubChem CID 117335858) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
PubChem CID117335858
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal
SMILESCC(CC=O)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C11H11F3O2/c1-7(4-5-15)9-6-8(11(12,13)14)2-3-10(9)16/h2-3,5-7,16H,4H2,1H3
InChIKeySIJPAXPANZZUNA-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-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007
3-(5-tert-butyl-2,3-dihydroxyphenyl)butanal
CID 117345148
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
2-[(1R)-1-aminoprop-2-enyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258066
[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10116329
ethane;2-propan-2-yl-5-(trifluoromethyl)phenol
CID 177136292
3-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)butanal
CID 117294631
1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene
CID 91562170

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal?
The IUPAC name of 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal (CID 117335858) is 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal is CC(CC=O)c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal?
The InChIKey is SIJPAXPANZZUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(4-5-15)9-6-8(11(12,13)14)2-3-10(9)16/h2-3,5-7,16H,4H2,1H3.
What are the key properties of 3-[2-hydroxy-5-(trifluoromethyl)phenyl]butanal?
3-[2-hydroxy-5-(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-5-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 117335858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).