2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide

C13H13ClFNO — CID 115660004

IUPAC2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFNO/c1-3-6-9(4-2)16-13(17)10-7-5-8-11(15)12(10)14/h1,5,7-9H,4,6H2,2H3,(H,16,17)
InChIKeyIWVKZBNWWUNERW-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.01
Rot. Bonds4

About 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide

2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide (PubChem CID 115660004) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
PubChem CID115660004
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFNO/c1-3-6-9(4-2)16-13(17)10-7-5-8-11(15)12(10)14/h1,5,7-9H,4,6H2,2H3,(H,16,17)
InChIKeyIWVKZBNWWUNERW-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.01
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

N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
2,3-dichloro-N-(1-cyanobutan-2-yl)benzamide
CID 55101832
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
CID 114199843
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
CID 104580561
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide
CID 81461199
2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328535
N-(1-amino-4-methylpentan-2-yl)-2-chloro-3-fluorobenzamide;hydrochloride
CID 119587216
N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294621
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide?
The IUPAC name of 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide (CID 115660004) is 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide is C#CCC(CC)NC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide?
The InChIKey is IWVKZBNWWUNERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-3-6-9(4-2)16-13(17)10-7-5-8-11(15)12(10)14/h1,5,7-9H,4,6H2,2H3,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide?
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide has a molecular weight of 253.70 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide is sourced from PubChem (CID 115660004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).