2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide

C16H11BrClNO — CID 90548408

IUPAC2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(Cl)c1)c1ccccc1Br
InChIInChI=1S/C16H11BrClNO/c17-15-9-2-1-8-14(15)16(20)19-10-4-6-12-5-3-7-13(18)11-12/h1-3,5,7-9,11H,10H2,(H,19,20)
InChIKeyFRHOUNSEVCVRPN-UHFFFAOYSA-N
MW348.63 g/mol
LogP3.88
Rot. Bonds2

About 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide

2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide (PubChem CID 90548408) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
PubChem CID90548408
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(Cl)c1)c1ccccc1Br
InChIInChI=1S/C16H11BrClNO/c17-15-9-2-1-8-14(15)16(20)19-10-4-6-12-5-3-7-13(18)11-12/h1-3,5,7-9,11H,10H2,(H,19,20)
InChIKeyFRHOUNSEVCVRPN-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide 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-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856
2-bromo-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]benzamide
CID 100696524
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The IUPAC name of 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide (CID 90548408) is 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(Cl)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The InChIKey is FRHOUNSEVCVRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c17-15-9-2-1-8-14(15)16(20)19-10-4-6-12-5-3-7-13(18)11-12/h1-3,5,7-9,11H,10H2,(H,19,20).
What are the key properties of 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide has a molecular weight of 348.63 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide is sourced from PubChem (CID 90548408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).