3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C15H17F3N2O — CID 81460123

IUPAC3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H17F3N2O/c1-3-20(10-15(16,17)18)14(21)13-7-6-11(2)12(9-13)5-4-8-19/h6-7,9H,3,8,10,19H2,1-2H3
InChIKeyDCACEKANPXONLC-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.33
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 81460123) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID81460123
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCN(CC(F)(F)F)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H17F3N2O/c1-3-20(10-15(16,17)18)14(21)13-7-6-11(2)12(9-13)5-4-8-19/h6-7,9H,3,8,10,19H2,1-2H3
InChIKeyDCACEKANPXONLC-UHFFFAOYSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
CID 81476144
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
CID 81475889
4-chloro-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 161395322
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
N-ethyl-3-methyl-4-(methylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 63213833
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 81460123) is 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is CCN(CC(F)(F)F)C(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DCACEKANPXONLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-3-20(10-15(16,17)18)14(21)13-7-6-11(2)12(9-13)5-4-8-19/h6-7,9H,3,8,10,19H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 298.31 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 81460123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).