4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide

C12H12F3NO4 — CID 171900047

IUPAC4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)8-3-6(1-2-7(8)5-17)11(20)9(18)4-10(16)19/h1-3,5,9,11,18,20H,4H2,(H2,16,19)
InChIKeyJRTQIHCQUJODDG-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.79
Rot. Bonds5

About 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide

4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide (PubChem CID 171900047) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
PubChem CID171900047
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)8-3-6(1-2-7(8)5-17)11(20)9(18)4-10(16)19/h1-3,5,9,11,18,20H,4H2,(H2,16,19)
InChIKeyJRTQIHCQUJODDG-UHFFFAOYSA-N
XLogP0.79
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171899827
4-[1,2-dihydroxy-3-(methylamino)propyl]-2-(trifluoromethyl)benzaldehyde
CID 171858811
4-(difluoromethyl)-2-(trifluoromethyl)benzaldehyde
CID 139026919
4-[4-amino-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878324
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
3,4-dihydroxy-4-(6-hydroxynaphthalen-2-yl)butanamide
CID 171899918
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034

Frequently Asked Questions

What is the IUPAC name of 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide (CID 171900047) is 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide?
The InChIKey is JRTQIHCQUJODDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)8-3-6(1-2-7(8)5-17)11(20)9(18)4-10(16)19/h1-3,5,9,11,18,20H,4H2,(H2,16,19).
What are the key properties of 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide?
4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide has a molecular weight of 291.23 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171900047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).