4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol

C13H16F2N2O3 — CID 106130583

IUPAC4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCC(O)CC2)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-11-5-9(17(19)20)6-12(15)13(11)16-7-8-1-3-10(18)4-2-8/h5-6,8,10,16,18H,1-4,7H2
InChIKeyLBZVIVQGFDEODI-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.84
Rot. Bonds4

About 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol

4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 106130583) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID106130583
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCC(O)CC2)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-11-5-9(17(19)20)6-12(15)13(11)16-7-8-1-3-10(18)4-2-8/h5-6,8,10,16,18H,1-4,7H2
InChIKeyLBZVIVQGFDEODI-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
4-[[(6-amino-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106138650
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol (CID 106130583) is 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(F)c(NCC2CCC(O)CC2)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is LBZVIVQGFDEODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-11-5-9(17(19)20)6-12(15)13(11)16-7-8-1-3-10(18)4-2-8/h5-6,8,10,16,18H,1-4,7H2.
What are the key properties of 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 286.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).