2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol

C15H21FN2O3 — CID 82216795

IUPAC2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
SMILESCN(CC(O)c1ccc(F)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21FN2O3/c1-17(12-5-3-2-4-6-12)10-15(19)11-7-8-13(16)14(9-11)18(20)21/h7-9,12,15,19H,2-6,10H2,1H3
InChIKeyJYVXUVTUBKGUAK-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.03
Rot. Bonds5

About 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol

2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol (PubChem CID 82216795) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
PubChem CID82216795
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol
SMILESCN(CC(O)c1ccc(F)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H21FN2O3/c1-17(12-5-3-2-4-6-12)10-15(19)11-7-8-13(16)14(9-11)18(20)21/h7-9,12,15,19H,2-6,10H2,1H3
InChIKeyJYVXUVTUBKGUAK-UHFFFAOYSA-N
XLogP3.03
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.03
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 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol?
The IUPAC name of 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol (CID 82216795) is 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol is CN(CC(O)c1ccc(F)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol?
The InChIKey is JYVXUVTUBKGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-17(12-5-3-2-4-6-12)10-15(19)11-7-8-13(16)14(9-11)18(20)21/h7-9,12,15,19H,2-6,10H2,1H3.
What are the key properties of 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol?
2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol has a molecular weight of 296.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]-1-(4-fluoro-3-nitrophenyl)ethanol is sourced from PubChem (CID 82216795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).