3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide

C12H10Cl3NO — CID 71357884

IUPAC3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl3NO/c1-4-12(2,3)16-11(17)7-5-8(13)10(15)9(14)6-7/h1,5-6H,2-3H3,(H,16,17)
InChIKeyHYAWLRKNZANOJY-UHFFFAOYSA-N
MW290.58 g/mol
LogP3.79
Rot. Bonds2

About 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide

3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 71357884) has the molecular formula C12H10Cl3NO and a molecular weight of 290.58 g/mol. Its IUPAC name is 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID71357884
Molecular FormulaC12H10Cl3NO
Molecular Weight290.58 g/mol
Exact Mass288.98
IUPAC Name3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl3NO/c1-4-12(2,3)16-11(17)7-5-8(13)10(15)9(14)6-7/h1,5-6H,2-3H3,(H,16,17)
InChIKeyHYAWLRKNZANOJY-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-(2-methylbut-3-yn-2-yl)benzamide
CID 103908693
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 63999081
N-(2-methylbut-3-yn-2-yl)furan-3-carboxamide
CID 63998131
2,6-dihydroxy-N-(2-methylbut-3-yn-2-yl)benzamide
CID 107689396
3,6-dimethyl-N-(2-methylbut-3-yn-2-yl)pyridazine-4-carboxamide
CID 115877389
4-(6-chloroquinoxalin-2-yl)oxy-N-(2-methylbut-3-yn-2-yl)benzamide
CID 134106584
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 79795774
2-bromo-N-(2-methylbut-3-yn-2-yl)-1,3-thiazole-4-carboxamide
CID 170741009
3,4-dichloro-N-(2,2-dimethylpropanoyl)benzamide
CID 138984141
4-amino-3,5-dichloro-N-(3-ethylpentan-3-yl)benzamide
CID 82832878

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide (CID 71357884) is 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is HYAWLRKNZANOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO/c1-4-12(2,3)16-11(17)7-5-8(13)10(15)9(14)6-7/h1,5-6H,2-3H3,(H,16,17).
What are the key properties of 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide?
3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 290.58 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 71357884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).