3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal

C9H7F3O2 — CID 84777697

IUPAC3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
SMILESO=CC(c1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c10-9(11,12)8(5-13)6-2-1-3-7(14)4-6/h1-5,8,14H
InChIKeyVFJYCGOLFBILPT-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.24
Rot. Bonds2

About 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal

3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal (PubChem CID 84777697) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
PubChem CID84777697
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
SMILESO=CC(c1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C9H7F3O2/c10-9(11,12)8(5-13)6-2-1-3-7(14)4-6/h1-5,8,14H
InChIKeyVFJYCGOLFBILPT-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.24
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-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998
benzene-1,3-diol;2,2,2-trifluoroacetic acid
CID 70611467
4-hydroxy-2-(3-hydroxyphenyl)but-3-enal
CID 173404310
3-fluoro-2-(3-hydroxyphenyl)-3-methylbutanoic acid
CID 84782271
2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
CID 79366255
methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
CID 71018559
bis(benzene-1,3-diol);formaldehyde
CID 174734201
N-[(3-hydroxyphenyl)-phenylmethyl]formamide
CID 86676910
3-amino-3-(3-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 84676780
3-[(1S)-1-amino-2,2-difluoroethyl]phenol
CID 130987764
(3S)-3-cyclopropyl-2-fluoro-3-(3-hydroxyphenyl)-2-methylpropanoic acid
CID 146316709
bis(benzene-1,3-diol);hydrate
CID 174320343

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal?
The IUPAC name of 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal (CID 84777697) is 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal?
The canonical SMILES for 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal is O=CC(c1cccc(O)c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal?
The InChIKey is VFJYCGOLFBILPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c10-9(11,12)8(5-13)6-2-1-3-7(14)4-6/h1-5,8,14H.
What are the key properties of 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal?
3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal has a molecular weight of 204.15 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal is sourced from PubChem (CID 84777697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).