4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide

C13H17F3N2O — CID 54906063

IUPAC4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17F3N2O/c1-2-3-8-18(9-13(14,15)16)12(19)10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3
InChIKeyORWQOOKXBODCCG-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.07
Rot. Bonds5

About 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide

4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 54906063) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID54906063
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17F3N2O/c1-2-3-8-18(9-13(14,15)16)12(19)10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3
InChIKeyORWQOOKXBODCCG-UHFFFAOYSA-N
XLogP3.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
4-amino-N-butyl-N-propylbenzamide
CID 127119640
4-amino-N,N-didodecylbenzamide
CID 5077826
4-amino-N-(2-amino-2-oxoethyl)-N-butylbenzamide;hydrochloride
CID 119733438
4-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103915592
N-butyl-N-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78884593
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60946492
3-amino-N-butyl-5-fluoro-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 61107685
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 78883501
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60892887
4-amino-N-butyl-1-ethyl-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 61107524
4-[butyl(2,2,2-trifluoroethyl)carbamoyl]pyridine-2-carboxylic acid
CID 119181552

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide (CID 54906063) is 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide is CCCCN(CC(F)(F)F)C(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ORWQOOKXBODCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-2-3-8-18(9-13(14,15)16)12(19)10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3.
What are the key properties of 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide?
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 274.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 54906063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).