3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

C13H18F2N2O2 — CID 79772754

IUPAC3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H18F2N2O2/c1-3-13(4-2,7-18)17-12(19)10-8(14)5-6-9(16)11(10)15/h5-6,18H,3-4,7,16H2,1-2H3,(H,17,19)
InChIKeyVUSLJBARJKOQQM-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.83
Rot. Bonds5

About 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide

3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (PubChem CID 79772754) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
PubChem CID79772754
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CO)NC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C13H18F2N2O2/c1-3-13(4-2,7-18)17-12(19)10-8(14)5-6-9(16)11(10)15/h5-6,18H,3-4,7,16H2,1-2H3,(H,17,19)
InChIKeyVUSLJBARJKOQQM-UHFFFAOYSA-N
XLogP1.83
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trifluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 107866560
3-amino-2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 79773787
3-amino-N-(4-ethylphenyl)-2,6-difluorobenzamide
CID 79773210
3-amino-2,6-difluoro-N-(2-hydroxy-2-methylpentyl)benzamide
CID 106289252
3-amino-2,6-difluoro-N-(2-methyl-2-methylsulfanylpropyl)benzamide
CID 113478500
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-2,6-difluoro-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79772979
3-amino-N-(3,5-dimethylcyclohexyl)-2,6-difluorobenzamide
CID 79773246
3-amino-2,6-difluoro-N-[(1-methylcyclopropyl)methyl]benzamide
CID 114098972
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
3-amino-2,6-difluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79772907
3-amino-N-[2-[ethyl(methyl)amino]ethyl]-2,6-difluorobenzamide
CID 79772967

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The IUPAC name of 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide (CID 79772754) is 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide.
What is the SMILES notation for 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The canonical SMILES for 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is CCC(CC)(CO)NC(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
The InChIKey is VUSLJBARJKOQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-3-13(4-2,7-18)17-12(19)10-8(14)5-6-9(16)11(10)15/h5-6,18H,3-4,7,16H2,1-2H3,(H,17,19).
What are the key properties of 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide?
3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide has a molecular weight of 272.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide is sourced from PubChem (CID 79772754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).