N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide

C13H17F3N2O — CID 106139619

IUPACN-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
SMILESCC(C)(CCN)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O/c1-13(2,3-4-17)7-18-12(19)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyDWEJNVWHCKTICD-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.21
Rot. Bonds5

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

N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide (PubChem CID 106139619) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
PubChem CID106139619
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC NameN-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide
SMILESCC(C)(CCN)CNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H17F3N2O/c1-13(2,3-4-17)7-18-12(19)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyDWEJNVWHCKTICD-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2,2-dimethylbutyl)-3,5-dihydroxybenzamide
CID 114148875
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 106140043
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzamide
CID 106139555
4-amino-N-(2,2-dimethylbutyl)-3,5-difluorobenzamide
CID 103464640
N-[2-(chloromethyl)-2-ethylbutyl]-3,4,5-trifluorobenzamide
CID 106253344
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
3,4,5-trifluoro-N-[2-(methanesulfonamido)-2-methylpropyl]benzamide
CID 63862461
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
N-(4-amino-2,2-dimethylbutyl)-2,5-difluorobenzamide
CID 106139692
N-(4-amino-2,2-dimethylbutyl)-4-ethylbenzamide
CID 114148877
N-(4-amino-2,2-dimethylbutyl)-2-oxo-1H-pyridine-4-carboxamide
CID 106140156

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide (CID 106139619) is N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide is CC(C)(CCN)CNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide?
The InChIKey is DWEJNVWHCKTICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-13(2,3-4-17)7-18-12(19)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide?
N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide has a molecular weight of 274.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,2-dimethylbutyl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 106139619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).