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

C13H16F2N2O3 — CID 103828663

IUPAC2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCCCC2O)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-10-5-9(17(19)20)6-11(15)13(10)16-7-8-3-1-2-4-12(8)18/h5-6,8,12,16,18H,1-4,7H2
InChIKeyCNRPQSKEKVAOAM-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.84
Rot. Bonds4

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

2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 103828663) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID103828663
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2CCCCC2O)c(F)c1
InChIInChI=1S/C13H16F2N2O3/c14-10-5-9(17(19)20)6-11(15)13(10)16-7-8-3-1-2-4-12(8)18/h5-6,8,12,16,18H,1-4,7H2
InChIKeyCNRPQSKEKVAOAM-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

4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
CID 64910671
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
2-[[3-nitro-5-(propylamino)anilino]methyl]cyclopentan-1-ol
CID 80832379
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648
2-[[(6-chloro-4-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 103886515
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
CID 119185975
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
CID 96566438

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol (CID 103828663) is 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(F)c(NCC2CCCCC2O)c(F)c1.
What is the InChIKey of 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is CNRPQSKEKVAOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-10-5-9(17(19)20)6-11(15)13(10)16-7-8-3-1-2-4-12(8)18/h5-6,8,12,16,18H,1-4,7H2.
What are the key properties of 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
2-[(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 2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 103828663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).