3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide

C13H17F2NO2 — CID 67773903

IUPAC3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC(C)[C@@H](CO)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(2)12(7-17)16(3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8,12,17H,7H2,1-3H3/t12-/m1/s1
InChIKeyDMNAGGRKUVGUQE-GFCCVEGCSA-N
MW257.28 g/mol
LogP2.05
Rot. Bonds4

About 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide

3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide (PubChem CID 67773903) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
PubChem CID67773903
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
SMILESCC(C)[C@@H](CO)N(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(2)12(7-17)16(3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8,12,17H,7H2,1-3H3/t12-/m1/s1
InChIKeyDMNAGGRKUVGUQE-GFCCVEGCSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
4-(3,4-difluorophenoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 109388608
3,4-difluoro-N-[(2S,3S)-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-2-yl]-N-methylbenzamide
CID 57345466
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
N-[1-(azetidin-1-yl)-3-methylbutan-2-yl]-4-fluoro-N,3-dimethylbenzamide
CID 67773483
2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137602
4-fluoro-N,3-dimethyl-N-[(3R)-4-methyl-1-pyrrolidin-1-ylpentan-3-yl]benzamide
CID 67773776
N-(2-bromoethyl)-3,4-difluoro-N-propan-2-ylbenzamide
CID 80665985
1-(3,4-difluorophenyl)-2-[methyl(2-methylpropyl)amino]propan-1-one
CID 43795734
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-difluoro-N-methylbenzamide
CID 39976580
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109693

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide?
The IUPAC name of 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide (CID 67773903) is 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide is CC(C)[C@@H](CO)N(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide?
The InChIKey is DMNAGGRKUVGUQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(2)12(7-17)16(3)13(18)9-4-5-10(14)11(15)6-9/h4-6,8,12,17H,7H2,1-3H3/t12-/m1/s1.
What are the key properties of 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide?
3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide has a molecular weight of 257.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67773903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).