N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide

C12H10F3NO — CID 114389842

IUPACN-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
SMILESC#CC(C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3,(H,16,17)
InChIKeyIAWHVUAYOBEPII-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.46
Rot. Bonds2

About N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide

N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide (PubChem CID 114389842) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
PubChem CID114389842
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC NameN-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
SMILESC#CC(C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3,(H,16,17)
InChIKeyIAWHVUAYOBEPII-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.46
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

N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
N-but-3-yn-2-yl-3-sulfamoylbenzamide
CID 114390083
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
CID 177013336
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide (CID 114389842) is N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide is C#CC(C)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide?
The InChIKey is IAWHVUAYOBEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-5-4-6-10(7-9)12(13,14)15/h1,4-8H,2H3,(H,16,17).
What are the key properties of N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide?
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide has a molecular weight of 241.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 114389842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).