2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide

C17H13ClFNO2 — CID 90549320

IUPAC2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
SMILESCOc1ccccc1C#CCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFNO2/c1-22-16-7-3-2-5-12(16)6-4-10-20-17(21)14-9-8-13(19)11-15(14)18/h2-3,5,7-9,11H,10H2,1H3,(H,20,21)
InChIKeyAKOHEFPTQXQGNH-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide

2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide (PubChem CID 90549320) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
PubChem CID90549320
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
SMILESCOc1ccccc1C#CCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFNO2/c1-22-16-7-3-2-5-12(16)6-4-10-20-17(21)14-9-8-13(19)11-15(14)18/h2-3,5,7-9,11H,10H2,1H3,(H,20,21)
InChIKeyAKOHEFPTQXQGNH-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
N-[3-(2-chlorophenyl)prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90548664
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
2-chloro-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883056
2-(4-fluorophenyl)sulfanyl-N-[3-(2-methoxyphenyl)prop-2-ynyl]acetamide
CID 90549331
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338
2,4-dimethoxy-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550744
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
CID 90553175

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide (CID 90549320) is 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide is COc1ccccc1C#CCNC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide?
The InChIKey is AKOHEFPTQXQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-22-16-7-3-2-5-12(16)6-4-10-20-17(21)14-9-8-13(19)11-15(14)18/h2-3,5,7-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide?
2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide has a molecular weight of 317.75 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide is sourced from PubChem (CID 90549320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).