4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine

C26H36F4N8O6 — CID 158491747

IUPAC4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
SMILESO=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1.O=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1
InChIInChI=1S/2C13H18F2N4O3/c2*14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h2*8-10,12H,1-7H2
InChIKeyHITYUCCFGRVKEM-UHFFFAOYSA-N
MW632.62 g/mol
LogP3.70
Rot. Bonds6

About 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine

4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine (PubChem CID 158491747) has the molecular formula C26H36F4N8O6 and a molecular weight of 632.62 g/mol. Its IUPAC name is 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
PubChem CID158491747
Molecular FormulaC26H36F4N8O6
Molecular Weight632.62 g/mol
Exact Mass632.27
IUPAC Name4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
SMILESO=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1.O=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1
InChIInChI=1S/2C13H18F2N4O3/c2*14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h2*8-10,12H,1-7H2
InChIKeyHITYUCCFGRVKEM-UHFFFAOYSA-N
XLogP3.70
TPSA146.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The IUPAC name of 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine (CID 158491747) is 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine.
What is the SMILES notation for 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The canonical SMILES for 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine is O=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1.O=[N+]([O-])c1cnn(C2CC(N3CCOCC3)CCC2(F)F)c1.
What is the InChIKey of 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The InChIKey is HITYUCCFGRVKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18F2N4O3/c2*14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h2*8-10,12H,1-7H2.
What are the key properties of 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine has a molecular weight of 632.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine is sourced from PubChem (CID 158491747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).