2-chloro-3-fluoro-N-hex-5-ynylbenzamide

C13H13ClFNO — CID 103757958

IUPAC2-chloro-3-fluoro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(15)12(10)14/h1,6-8H,3-5,9H2,(H,16,17)
InChIKeyCDAYDBGJBOHHGL-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.01
Rot. Bonds5

About 2-chloro-3-fluoro-N-hex-5-ynylbenzamide

2-chloro-3-fluoro-N-hex-5-ynylbenzamide (PubChem CID 103757958) 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-ynylbenzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-hex-5-ynylbenzamide
PubChem CID103757958
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name2-chloro-3-fluoro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H13ClFNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(15)12(10)14/h1,6-8H,3-5,9H2,(H,16,17)
InChIKeyCDAYDBGJBOHHGL-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
2-chloro-N-(5-chloropentyl)-3-fluorobenzamide
CID 107321260
3-amino-2-chloro-N-pent-4-ynylbenzamide
CID 106219785
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850
3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
N-hex-5-ynyl-2-iodobenzamide
CID 103758134
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
6-fluoro-N-hex-5-ynylpyridine-2-carboxamide
CID 103873748
3-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-hex-5-ynylbenzamide?
The IUPAC name of 2-chloro-3-fluoro-N-hex-5-ynylbenzamide (CID 103757958) is 2-chloro-3-fluoro-N-hex-5-ynylbenzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-hex-5-ynylbenzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-N-hex-5-ynylbenzamide?
The InChIKey is CDAYDBGJBOHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-2-3-4-5-9-16-13(17)10-7-6-8-11(15)12(10)14/h1,6-8H,3-5,9H2,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-N-hex-5-ynylbenzamide?
2-chloro-3-fluoro-N-hex-5-ynylbenzamide has a molecular weight of 253.70 g/mol, XLogP of 3.01, 5 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-ynylbenzamide is sourced from PubChem (CID 103757958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).