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

C13H16F3NO4 — CID 103602335

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6,18-19H,2,7-8H2,1H3,(H,17,20)
InChIKeyUQQPXXYDVXJXAC-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.45
Rot. Bonds6

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

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 103602335) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID103602335
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6,18-19H,2,7-8H2,1H3,(H,17,20)
InChIKeyUQQPXXYDVXJXAC-UHFFFAOYSA-N
XLogP1.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
N-(1-hydroxy-2-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 64555572
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 103602168
N-(1-bromo-2-methylpropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116629348
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
CID 24865317
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(methylsulfonylmethyl)benzamide
CID 103890885
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
4-(trifluoromethoxy)-N-[8-[[4-(trifluoromethoxy)benzoyl]amino]nonan-2-yl]benzamide
CID 21452885
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide (CID 103602335) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide is CCC(CO)(CO)NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is UQQPXXYDVXJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-2-12(7-18,8-19)17-11(20)9-3-5-10(6-4-9)21-13(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-(trifluoromethoxy)benzamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 307.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 103602335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).