N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide

C13H17F3N2O2 — CID 106140043

IUPACN-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(C)(CCN)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H17F3N2O2/c1-13(2,3-4-17)6-18-12(20)7-5-8(14)10(16)11(19)9(7)15/h5,19H,3-4,6,17H2,1-2H3,(H,18,20)
InChIKeyOFPBTUGKYQMHCG-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.91
Rot. Bonds5

About N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 106140043) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID106140043
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC NameN-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESCC(C)(CCN)CNC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H17F3N2O2/c1-13(2,3-4-17)6-18-12(20)7-5-8(14)10(16)11(19)9(7)15/h5,19H,3-4,6,17H2,1-2H3,(H,18,20)
InChIKeyOFPBTUGKYQMHCG-UHFFFAOYSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
CID 106139619
N-(4-amino-2,2-dimethylbutyl)-2,5-difluorobenzamide
CID 106139692
N-[2-(bromomethyl)-2-ethylbutyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106255706
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzamide
CID 106139555
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
N-(5-amino-2,2-dimethylpentyl)-2-fluoro-4-hydroxybenzamide
CID 106141044
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 115309822
N-(4-amino-2,2-dimethylbutyl)-3,5-dihydroxybenzamide
CID 114148875
N-(1-aminopropan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 63731123
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
2,4,5-trifluoro-3-hydroxy-N-(2-methoxyethoxy)benzamide
CID 82722465

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 106140043) is N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide is CC(C)(CCN)CNC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is OFPBTUGKYQMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-13(2,3-4-17)6-18-12(20)7-5-8(14)10(16)11(19)9(7)15/h5,19H,3-4,6,17H2,1-2H3,(H,18,20).
What are the key properties of N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 290.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 106140043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).