N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide

C12H10F3NO — CID 114390042

IUPACN-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
SMILESC#CC(C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,4-8H,2H3,(H,16,17)
InChIKeyWVBGRZGEOOGMHV-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.46
Rot. Bonds2

About N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide

N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 114390042) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
PubChem CID114390042
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC NameN-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
SMILESC#CC(C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,4-8H,2H3,(H,16,17)
InChIKeyWVBGRZGEOOGMHV-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-3-(trifluoromethyl)benzamide
CID 114389842
N-but-3-yn-2-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114389784
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
CID 114417205
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 114420593
6-bromo-N-but-3-yn-2-ylpyridine-3-carboxamide
CID 114416382
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
4-[4-(trifluoromethyl)phenyl]pent-1-yn-3-ol
CID 122575514

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide (CID 114390042) is N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide is C#CC(C)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is WVBGRZGEOOGMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-3-8(2)16-11(17)9-4-6-10(7-5-9)12(13,14)15/h1,4-8H,2H3,(H,16,17).
What are the key properties of N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide?
N-but-3-yn-2-yl-4-(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-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 114390042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).