3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine

C13H17FN2O3 — CID 112647913

IUPAC3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCC(OCc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17FN2O3/c14-10-4-9(5-12(6-10)16(17)18)8-19-13-3-1-2-11(15)7-13/h4-6,11,13H,1-3,7-8,15H2
InChIKeyWHEDJMUNEHZVFD-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.52
Rot. Bonds4

About 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine

3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine (PubChem CID 112647913) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine
PubChem CID112647913
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine
SMILESNC1CCCC(OCc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17FN2O3/c14-10-4-9(5-12(6-10)16(17)18)8-19-13-3-1-2-11(15)7-13/h4-6,11,13H,1-3,7-8,15H2
InChIKeyWHEDJMUNEHZVFD-UHFFFAOYSA-N
XLogP2.52
TPSA78.39 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 ≤ 52.52
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-[(3,5-difluorophenyl)methoxy]cyclobutan-1-amine
CID 105404486
3-(3-fluoro-5-nitrophenoxy)cyclopentan-1-amine
CID 79465301
4-[(3-fluoro-5-nitrophenyl)methoxymethyl]piperidine
CID 112647861
3-[(4-chloro-2-nitrophenyl)methoxy]cyclohexan-1-amine
CID 79464860
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
3-[(4-chlorophenyl)methoxy]cyclohexan-1-amine
CID 79466104
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
1-bromo-3-[(3-ethylcyclohexyl)oxymethyl]-5-fluorobenzene
CID 79701830
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylpiperidine
CID 107385847
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine (CID 112647913) is 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine is NC1CCCC(OCc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine?
The InChIKey is WHEDJMUNEHZVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-10-4-9(5-12(6-10)16(17)18)8-19-13-3-1-2-11(15)7-13/h4-6,11,13H,1-3,7-8,15H2.
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine?
3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine has a molecular weight of 268.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methoxy]cyclohexan-1-amine is sourced from PubChem (CID 112647913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).