N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine

C14H17FN2O4 — CID 43685316

IUPACN-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=[N+]([O-])c1cc(F)ccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C14H17FN2O4/c15-10-1-2-12(13(9-10)17(18)19)16-11-3-5-14(6-4-11)20-7-8-21-14/h1-2,9,11,16H,3-8H2
InChIKeyPQHZERWGEUKOOG-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.83
Rot. Bonds3

About N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43685316) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43685316
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC NameN-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=[N+]([O-])c1cc(F)ccc1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C14H17FN2O4/c15-10-1-2-12(13(9-10)17(18)19)16-11-3-5-14(6-4-11)20-7-8-21-14/h1-2,9,11,16H,3-8H2
InChIKeyPQHZERWGEUKOOG-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
8-(5-fluoro-2-nitrophenoxy)-1,4-dioxaspiro[4.5]decane
CID 58421665
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
CID 97259594
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
N-(5-fluoro-2-nitrophenyl)spiro[4.5]decan-8-amine
CID 114817805
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
[4-(4-fluoro-2-nitroanilino)piperidin-1-yl]-(furan-3-yl)methanone
CID 31660157

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43685316) is N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine is O=[N+]([O-])c1cc(F)ccc1NC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is PQHZERWGEUKOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-10-1-2-12(13(9-10)17(18)19)16-11-3-5-14(6-4-11)20-7-8-21-14/h1-2,9,11,16H,3-8H2.
What are the key properties of N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 296.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43685316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).