2-(4-fluoro-2-nitrophenyl)azepane

C12H15FN2O2 — CID 113417343

IUPAC2-(4-fluoro-2-nitrophenyl)azepane
SMILESO=[N+]([O-])c1cc(F)ccc1C1CCCCCN1
InChIInChI=1S/C12H15FN2O2/c13-9-5-6-10(12(8-9)15(16)17)11-4-2-1-3-7-14-11/h5-6,8,11,14H,1-4,7H2
InChIKeyAEWLAMGOJOIXGP-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.94
Rot. Bonds2

About 2-(4-fluoro-2-nitrophenyl)azepane

2-(4-fluoro-2-nitrophenyl)azepane (PubChem CID 113417343) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)azepane.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)azepane
PubChem CID113417343
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name2-(4-fluoro-2-nitrophenyl)azepane
SMILESO=[N+]([O-])c1cc(F)ccc1C1CCCCCN1
InChIInChI=1S/C12H15FN2O2/c13-9-5-6-10(12(8-9)15(16)17)11-4-2-1-3-7-14-11/h5-6,8,11,14H,1-4,7H2
InChIKeyAEWLAMGOJOIXGP-UHFFFAOYSA-N
XLogP2.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.94
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'}

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Related Compounds

(2S)-2-(4-fluoro-2-nitrophenyl)piperidine
CID 131395482
(2R)-2-(4-fluoro-2-nitrophenyl)piperidine;hydrochloride
CID 171195482
2-(2,4-dinitrophenyl)azepane
CID 57177004
(2R)-2-(5-fluoro-2-nitrophenyl)pyrrolidine;hydrochloride
CID 171195941
(2R)-2-(4-methyl-2-nitrophenyl)pyrrolidine
CID 66519018
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300
2-(azepan-2-yl)-5-fluorophenol
CID 107014696
(2S)-2-(5-chloro-2-nitrophenyl)piperidine
CID 131335859
(2S)-2-(2-chloro-4-fluorophenyl)piperidine
CID 130642071
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-nitrophenyl)azepane?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)azepane (CID 113417343) is 2-(4-fluoro-2-nitrophenyl)azepane.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)azepane?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)azepane is O=[N+]([O-])c1cc(F)ccc1C1CCCCCN1.
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)azepane?
The InChIKey is AEWLAMGOJOIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-9-5-6-10(12(8-9)15(16)17)11-4-2-1-3-7-14-11/h5-6,8,11,14H,1-4,7H2.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)azepane?
2-(4-fluoro-2-nitrophenyl)azepane has a molecular weight of 238.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)azepane is sourced from PubChem (CID 113417343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).