4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide

C12H9BrF3NO — CID 115866905

IUPAC4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
SMILESCC#CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF3NO/c1-2-3-6-17-11(18)8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7H,6H2,1H3,(H,17,18)
InChIKeyLQHNUZZJNHINKZ-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.22
Rot. Bonds2

About 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide

4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide (PubChem CID 115866905) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
PubChem CID115866905
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
SMILESCC#CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H9BrF3NO/c1-2-3-6-17-11(18)8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7H,6H2,1H3,(H,17,18)
InChIKeyLQHNUZZJNHINKZ-UHFFFAOYSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.22
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

4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
N-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
N-but-2-ynyl-4-fluorobenzamide
CID 115866848
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 81448578
N-but-2-ynyl-3-hydroxy-4-methylbenzamide
CID 115993868

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide (CID 115866905) is 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide is CC#CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide?
The InChIKey is LQHNUZZJNHINKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c1-2-3-6-17-11(18)8-4-5-10(13)9(7-8)12(14,15)16/h4-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide?
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide has a molecular weight of 320.11 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 115866905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).