3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide

C9H3BrCl3NO — CID 130700613

IUPAC3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide
SMILESO=C(C#CBr)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H3BrCl3NO/c10-2-1-8(15)14-9-6(12)3-5(11)4-7(9)13/h3-4H,(H,14,15)
InChIKeyBNQFBLRUNBPTEN-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.94
Rot. Bonds1

About 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide

3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide (PubChem CID 130700613) has the molecular formula C9H3BrCl3NO and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide
PubChem CID130700613
Molecular FormulaC9H3BrCl3NO
Molecular Weight327.39 g/mol
Exact Mass324.85
IUPAC Name3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide
SMILESO=C(C#CBr)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H3BrCl3NO/c10-2-1-8(15)14-9-6(12)3-5(11)4-7(9)13/h3-4H,(H,14,15)
InChIKeyBNQFBLRUNBPTEN-UHFFFAOYSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(2,6-dichlorophenyl)prop-2-ynamide
CID 130744415
1-(1,2,2-trichloroethenyl)-3-(2,4,6-trichlorophenyl)urea
CID 2776833
2,6-dichloro-N-(2,4,6-trichlorophenyl)pyridine-4-carboxamide
CID 43343719
methyl 2-oxo-2-(2,4,6-trichloroanilino)acetate
CID 112683063
5-bromo-N-(2,4,6-trichlorophenyl)pentanamide
CID 103601704
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
2-chloro-3,3,3-trifluoro-N-(2,4,6-trichlorophenyl)-2-(trifluoromethyl)propanamide
CID 71672617
(2,4,6-trichlorophenyl)thiourea
CID 2731098
N-(2-bromo-6-chloro-4-fluorophenyl)prop-2-ynamide
CID 107612535
4-amino-N-(2,4,6-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43643281
2-[2-hydroxyethyl(methyl)amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 60683836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide (CID 130700613) is 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide is O=C(C#CBr)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide?
The InChIKey is BNQFBLRUNBPTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrCl3NO/c10-2-1-8(15)14-9-6(12)3-5(11)4-7(9)13/h3-4H,(H,14,15).
What are the key properties of 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide?
3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide has a molecular weight of 327.39 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,4,6-trichlorophenyl)prop-2-ynamide is sourced from PubChem (CID 130700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).