2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol

C13H16F2N2O3 — CID 62360508

IUPAC2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNC2CCCCC2O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-9-6-10(15)12(17(19)20)5-8(9)7-16-11-3-1-2-4-13(11)18/h5-6,11,13,16,18H,1-4,7H2
InChIKeyZKUSYKRIHOJYEX-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.27
Rot. Bonds4

About 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol

2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol (PubChem CID 62360508) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
PubChem CID62360508
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNC2CCCCC2O)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-9-6-10(15)12(17(19)20)5-8(9)7-16-11-3-1-2-4-13(11)18/h5-6,11,13,16,18H,1-4,7H2
InChIKeyZKUSYKRIHOJYEX-UHFFFAOYSA-N
XLogP2.27
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.27
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

2-[(2,4-dinitrophenyl)methylamino]cyclohexan-1-ol
CID 66222847
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114543897
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
CID 61211793
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
CID 106183585
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-nitrobenzamide
CID 104957120
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
2-[(2,4-difluoro-5-nitrophenyl)methylamino]oxyacetamide
CID 112672828
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
trans-(1S,2S)-2-[[4-amino-3-nitro-5-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol
CID 166556250

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol?
The IUPAC name of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol (CID 62360508) is 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol?
The canonical SMILES for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol is O=[N+]([O-])c1cc(CNC2CCCCC2O)c(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol?
The InChIKey is ZKUSYKRIHOJYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-9-6-10(15)12(17(19)20)5-8(9)7-16-11-3-1-2-4-13(11)18/h5-6,11,13,16,18H,1-4,7H2.
What are the key properties of 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol?
2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol has a molecular weight of 286.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 62360508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).