[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol

C15H21FN2O3 — CID 115980440

IUPAC[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21FN2O3/c1-11-2-4-15(10-19,5-3-11)17-9-12-6-13(16)8-14(7-12)18(20)21/h6-8,11,17,19H,2-5,9-10H2,1H3
InChIKeyCSSRNKOHAWJQMN-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.76
Rot. Bonds5

About [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol

[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol (PubChem CID 115980440) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
PubChem CID115980440
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCc2cc(F)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21FN2O3/c1-11-2-4-15(10-19,5-3-11)17-9-12-6-13(16)8-14(7-12)18(20)21/h6-8,11,17,19H,2-5,9-10H2,1H3
InChIKeyCSSRNKOHAWJQMN-UHFFFAOYSA-N
XLogP2.76
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-bromo-5-fluorophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79710411
[1-[(3,5-dimethylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62553320
[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62553332
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 112646785
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
[4-methyl-1-[(2-methyl-3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62552844
2,6-dibromo-4-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]phenol
CID 107740759
[1-[(4-fluoro-3-methylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62553502
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The IUPAC name of [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol (CID 115980440) is [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol is CC1CCC(CO)(NCc2cc(F)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
The InChIKey is CSSRNKOHAWJQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11-2-4-15(10-19,5-3-11)17-9-12-6-13(16)8-14(7-12)18(20)21/h6-8,11,17,19H,2-5,9-10H2,1H3.
What are the key properties of [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol?
[1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol has a molecular weight of 296.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 115980440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).