N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide

C13H16F3NO3 — CID 103602168

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h3-6,18-19H,2,7-8H2,1H3,(H,17,20)
InChIKeyYMGUJZPEUFJDCO-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.57
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 103602168) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID103602168
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h3-6,18-19H,2,7-8H2,1H3,(H,17,20)
InChIKeyYMGUJZPEUFJDCO-UHFFFAOYSA-N
XLogP1.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide 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

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
4-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 104630211
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 103890885
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-(3-ethylpentan-3-yl)-4-(methylamino)benzamide
CID 65042626
4-(diethylamino)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107846242
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
2-ethyl-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 62517490
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
3-chloro-4-hydroxy-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517786
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide (CID 103602168) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide is CCC(CO)(CO)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YMGUJZPEUFJDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)13(14,15)16/h3-6,18-19H,2,7-8H2,1H3,(H,17,20).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 291.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 103602168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).