2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide

C13H11F4NO — CID 79885632

IUPAC2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H11F4NO/c1-4-12(2,3)18-11(19)8-6-5-7-9(10(8)14)13(15,16)17/h1,5-7H,2-3H3,(H,18,19)
InChIKeyLEVVFXZQQGOBAQ-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.99
Rot. Bonds2

About 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide

2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 79885632) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID79885632
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H11F4NO/c1-4-12(2,3)18-11(19)8-6-5-7-9(10(8)14)13(15,16)17/h1,5-7H,2-3H3,(H,18,19)
InChIKeyLEVVFXZQQGOBAQ-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
2-fluoro-N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82723802
2,3-difluoro-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
CID 105381262
2-hydroxy-3-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 63999734
N-(1-amino-2,4-dimethylpentan-2-yl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 119599272
4-fluoro-N-(2-methylbut-3-yn-2-yl)naphthalene-1-carboxamide
CID 114088227
methyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]acetate
CID 79885001
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
N-(4-chloro-2,2-dimethylbutyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 106142634
2-fluoro-N-[2-(methylamino)propyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 120831181
2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
CID 107689396
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide (CID 79885632) is 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide is C#CC(C)(C)NC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is LEVVFXZQQGOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c1-4-12(2,3)18-11(19)8-6-5-7-9(10(8)14)13(15,16)17/h1,5-7H,2-3H3,(H,18,19).
What are the key properties of 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide?
2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 273.23 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 79885632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).