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

C13H18F2N4O3 — CID 140765922

IUPAC4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
SMILESO=[N+]([O-])c1cnn([C@@H]2C[C@@H](N3CCOCC3)CCC2(F)F)c1
InChIInChI=1S/C13H18F2N4O3/c14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h8-10,12H,1-7H2/t10-,12+/m0/s1
InChIKeyJKBQLGDMVDOSGQ-CMPLNLGQSA-N
MW316.31 g/mol
LogP1.85
Rot. Bonds3

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

4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine (PubChem CID 140765922) has the molecular formula C13H18F2N4O3 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
PubChem CID140765922
Molecular FormulaC13H18F2N4O3
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine
SMILESO=[N+]([O-])c1cnn([C@@H]2C[C@@H](N3CCOCC3)CCC2(F)F)c1
InChIInChI=1S/C13H18F2N4O3/c14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h8-10,12H,1-7H2/t10-,12+/m0/s1
InChIKeyJKBQLGDMVDOSGQ-CMPLNLGQSA-N
XLogP1.85
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The IUPAC name of 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine (CID 140765922) is 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine.
What is the SMILES notation for 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The canonical SMILES for 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine is O=[N+]([O-])c1cnn([C@@H]2C[C@@H](N3CCOCC3)CCC2(F)F)c1.
What is the InChIKey of 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
The InChIKey is JKBQLGDMVDOSGQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18F2N4O3/c14-13(15)2-1-10(17-3-5-22-6-4-17)7-12(13)18-9-11(8-16-18)19(20)21/h8-10,12H,1-7H2/t10-,12+/m0/s1.
What are the key properties of 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine?
4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine has a molecular weight of 316.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-4,4-difluoro-3-(4-nitropyrazol-1-yl)cyclohexyl]morpholine is sourced from PubChem (CID 140765922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).