1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine

C13H17FN2O3 — CID 117424308

IUPAC1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N)CCCCC1
InChIInChI=1S/C13H17FN2O3/c1-19-12-10(13(15)5-3-2-4-6-13)7-9(16(17)18)8-11(12)14/h7-8H,2-6,15H2,1H3
InChIKeyXCFLRAAESBLTOZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.86
Rot. Bonds3

About 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine

1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine (PubChem CID 117424308) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
PubChem CID117424308
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine
SMILESCOc1c(F)cc([N+](=O)[O-])cc1C1(N)CCCCC1
InChIInChI=1S/C13H17FN2O3/c1-19-12-10(13(15)5-3-2-4-6-13)7-9(16(17)18)8-11(12)14/h7-8H,2-6,15H2,1H3
InChIKeyXCFLRAAESBLTOZ-UHFFFAOYSA-N
XLogP2.86
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.86
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

[1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentyl]methanamine
CID 117424334
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclopentane-1-carboxylic acid
CID 117455172
1-fluoro-3-(1-isocyanatocyclopentyl)-2-methoxy-5-nitrobenzene
CID 117449699
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxy-5-nitrobenzene
CID 117419254
1-(2-fluoro-4-nitrophenyl)cyclopentan-1-amine
CID 83412153
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1-(5-chloro-3,4-difluoro-2-methoxyphenyl)cyclohexan-1-amine
CID 117441374
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
1-(4-fluoro-2-methoxy-3-methylphenyl)cyclohexan-1-amine
CID 117347352
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
1-[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]cyclohexan-1-amine
CID 117421967

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine?
The IUPAC name of 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine (CID 117424308) is 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine?
The canonical SMILES for 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine is COc1c(F)cc([N+](=O)[O-])cc1C1(N)CCCCC1.
What is the InChIKey of 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine?
The InChIKey is XCFLRAAESBLTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-12-10(13(15)5-3-2-4-6-13)7-9(16(17)18)8-11(12)14/h7-8H,2-6,15H2,1H3.
What are the key properties of 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine?
1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine has a molecular weight of 268.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methoxy-5-nitrophenyl)cyclohexan-1-amine is sourced from PubChem (CID 117424308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).