2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide

C15H15F5N2O — CID 90095049

IUPAC2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1NCC(F)F
InChIInChI=1S/C15H15F5N2O/c1-4-14(2,3)22-13(23)10-7-9(15(18,19)20)5-6-11(10)21-8-12(16)17/h1,5-7,12,21H,8H2,2-3H3,(H,22,23)
InChIKeyBMZMCFJFKDGNGI-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.52
Rot. Bonds5

About 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide

2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 90095049) has the molecular formula C15H15F5N2O and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID90095049
Molecular FormulaC15H15F5N2O
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1NCC(F)F
InChIInChI=1S/C15H15F5N2O/c1-4-14(2,3)22-13(23)10-7-9(15(18,19)20)5-6-11(10)21-8-12(16)17/h1,5-7,12,21H,8H2,2-3H3,(H,22,23)
InChIKeyBMZMCFJFKDGNGI-UHFFFAOYSA-N
XLogP3.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide (CID 90095049) is 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide is C#CC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1NCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is BMZMCFJFKDGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N2O/c1-4-14(2,3)22-13(23)10-7-9(15(18,19)20)5-6-11(10)21-8-12(16)17/h1,5-7,12,21H,8H2,2-3H3,(H,22,23).
What are the key properties of 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide?
2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 334.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylamino)-N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90095049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).