3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine

C13H17FN2O3 — CID 66350692

IUPAC3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2ccc(F)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(15-3)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12,15H,7H2,1-3H3
InChIKeyNGQJYTRXQHOSJO-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.50
Rot. Bonds4

About 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine

3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine (PubChem CID 66350692) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
PubChem CID66350692
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2ccc(F)cc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(15-3)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12,15H,7H2,1-3H3
InChIKeyNGQJYTRXQHOSJO-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
3-(2,4-dibromophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 66352255
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66352678
2-(3-chloro-2,2-diethylcyclobutyl)oxy-4-fluoro-1-nitrobenzene
CID 66343389
2,2-diethyl-3-(5-fluoro-2-nitrophenoxy)cyclobutan-1-ol
CID 66367092
3-(2,5-difluorophenoxy)-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 66351359
3-(2-bromo-4-fluorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66356948
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
CID 66357153

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The IUPAC name of 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine (CID 66350692) is 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The canonical SMILES for 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine is CNC1CC(Oc2ccc(F)cc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The InChIKey is NGQJYTRXQHOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2)11(15-3)7-12(13)19-10-5-4-8(14)6-9(10)16(17)18/h4-6,11-12,15H,7H2,1-3H3.
What are the key properties of 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine has a molecular weight of 268.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine is sourced from PubChem (CID 66350692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).