3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide

C13H13FN2O3 — CID 103528571

IUPAC3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
SMILESC#CC(CCC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O3/c1-3-5-11(4-2)15-13(17)9-6-10(14)8-12(7-9)16(18)19/h2,6-8,11H,3,5H2,1H3,(H,15,17)
InChIKeyHUWOHFQGHMNJMP-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.27
Rot. Bonds5

About 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide

3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide (PubChem CID 103528571) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
PubChem CID103528571
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
SMILESC#CC(CCC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13FN2O3/c1-3-5-11(4-2)15-13(17)9-6-10(14)8-12(7-9)16(18)19/h2,6-8,11H,3,5H2,1H3,(H,15,17)
InChIKeyHUWOHFQGHMNJMP-UHFFFAOYSA-N
XLogP2.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
1-cyclopropyl-N-hex-1-yn-3-yl-4-nitropyrrole-2-carboxamide
CID 106228226
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide (CID 103528571) is 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide is C#CC(CCC)NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide?
The InChIKey is HUWOHFQGHMNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-5-11(4-2)15-13(17)9-6-10(14)8-12(7-9)16(18)19/h2,6-8,11H,3,5H2,1H3,(H,15,17).
What are the key properties of 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide?
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide has a molecular weight of 264.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide is sourced from PubChem (CID 103528571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).