3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine

C12H15FN2O3 — CID 79465954

IUPAC3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine
SMILESNC1CCCC(Oc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O3/c13-10-5-2-6-11(12(10)15(16)17)18-9-4-1-3-8(14)7-9/h2,5-6,8-9H,1,3-4,7,14H2
InChIKeyJPXRSKLNWRSONK-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine

3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine (PubChem CID 79465954) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine
PubChem CID79465954
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine
SMILESNC1CCCC(Oc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O3/c13-10-5-2-6-11(12(10)15(16)17)18-9-4-1-3-8(14)7-9/h2,5-6,8-9H,1,3-4,7,14H2
InChIKeyJPXRSKLNWRSONK-UHFFFAOYSA-N
XLogP2.38
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine?
The IUPAC name of 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine (CID 79465954) is 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine.
What is the SMILES notation for 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine?
The canonical SMILES for 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine is NC1CCCC(Oc2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine?
The InChIKey is JPXRSKLNWRSONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-10-5-2-6-11(12(10)15(16)17)18-9-4-1-3-8(14)7-9/h2,5-6,8-9H,1,3-4,7,14H2.
What are the key properties of 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine?
3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine has a molecular weight of 254.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-nitrophenoxy)cyclohexan-1-amine is sourced from PubChem (CID 79465954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).