3-(dihydroxymethyl)-4,4,4-trifluorobutanamide

C5H8F3NO3 — CID 89116563

IUPAC3-(dihydroxymethyl)-4,4,4-trifluorobutanamide
SMILESNC(=O)CC(C(O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3/c6-5(7,8)2(4(11)12)1-3(9)10/h2,4,11-12H,1H2,(H2,9,10)
InChIKeySHTGQOOEHMTDHJ-UHFFFAOYSA-N
MW187.12 g/mol
LogP-0.65
Rot. Bonds3

About 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide

3-(dihydroxymethyl)-4,4,4-trifluorobutanamide (PubChem CID 89116563) has the molecular formula C5H8F3NO3 and a molecular weight of 187.12 g/mol. Its IUPAC name is 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name3-(dihydroxymethyl)-4,4,4-trifluorobutanamide
PubChem CID89116563
Molecular FormulaC5H8F3NO3
Molecular Weight187.12 g/mol
Exact Mass187.05
IUPAC Name3-(dihydroxymethyl)-4,4,4-trifluorobutanamide
SMILESNC(=O)CC(C(O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3/c6-5(7,8)2(4(11)12)1-3(9)10/h2,4,11-12H,1H2,(H2,9,10)
InChIKeySHTGQOOEHMTDHJ-UHFFFAOYSA-N
XLogP-0.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.12
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide?
The IUPAC name of 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide (CID 89116563) is 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide?
The canonical SMILES for 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide is NC(=O)CC(C(O)O)C(F)(F)F.
What is the InChIKey of 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide?
The InChIKey is SHTGQOOEHMTDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3/c6-5(7,8)2(4(11)12)1-3(9)10/h2,4,11-12H,1H2,(H2,9,10).
What are the key properties of 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide?
3-(dihydroxymethyl)-4,4,4-trifluorobutanamide has a molecular weight of 187.12 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 89116563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).