N-(4-fluoro-2-nitrophenyl)azepan-4-amine

C12H16FN3O2 — CID 103981106

IUPACN-(4-fluoro-2-nitrophenyl)azepan-4-amine
SMILESO=[N+]([O-])c1cc(F)ccc1NC1CCCNCC1
InChIInChI=1S/C12H16FN3O2/c13-9-3-4-11(12(8-9)16(17)18)15-10-2-1-6-14-7-5-10/h3-4,8,10,14-15H,1-2,5-7H2
InChIKeyBCGFOEVTEWAKDC-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.29
Rot. Bonds3

About N-(4-fluoro-2-nitrophenyl)azepan-4-amine

N-(4-fluoro-2-nitrophenyl)azepan-4-amine (PubChem CID 103981106) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)azepan-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)azepan-4-amine
PubChem CID103981106
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(4-fluoro-2-nitrophenyl)azepan-4-amine
SMILESO=[N+]([O-])c1cc(F)ccc1NC1CCCNCC1
InChIInChI=1S/C12H16FN3O2/c13-9-3-4-11(12(8-9)16(17)18)15-10-2-1-6-14-7-5-10/h3-4,8,10,14-15H,1-2,5-7H2
InChIKeyBCGFOEVTEWAKDC-UHFFFAOYSA-N
XLogP2.29
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
N-(4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695569
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43685316
N-(4-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
4-fluoro-2-nitro-N-(3-piperidin-4-yloxypropyl)aniline
CID 63870853

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)azepan-4-amine?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)azepan-4-amine (CID 103981106) is N-(4-fluoro-2-nitrophenyl)azepan-4-amine.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)azepan-4-amine?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)azepan-4-amine is O=[N+]([O-])c1cc(F)ccc1NC1CCCNCC1.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)azepan-4-amine?
The InChIKey is BCGFOEVTEWAKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-3-4-11(12(8-9)16(17)18)15-10-2-1-6-14-7-5-10/h3-4,8,10,14-15H,1-2,5-7H2.
What are the key properties of N-(4-fluoro-2-nitrophenyl)azepan-4-amine?
N-(4-fluoro-2-nitrophenyl)azepan-4-amine has a molecular weight of 253.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)azepan-4-amine is sourced from PubChem (CID 103981106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).