1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine

C14H20F2N4O2 — CID 139434616

IUPAC1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CCN(C3CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C14H20F2N4O2/c15-14(16)5-1-11(2-6-14)18-7-3-12(4-8-18)19-10-13(9-17-19)20(21)22/h9-12H,1-8H2
InChIKeyYTTWDJPXYWHWFU-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.01
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine

1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine (PubChem CID 139434616) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
PubChem CID139434616
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
SMILESO=[N+]([O-])c1cnn(C2CCN(C3CCC(F)(F)CC3)CC2)c1
InChIInChI=1S/C14H20F2N4O2/c15-14(16)5-1-11(2-6-14)18-7-3-12(4-8-18)19-10-13(9-17-19)20(21)22/h9-12H,1-8H2
InChIKeyYTTWDJPXYWHWFU-UHFFFAOYSA-N
XLogP3.01
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine (CID 139434616) is 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine is O=[N+]([O-])c1cnn(C2CCN(C3CCC(F)(F)CC3)CC2)c1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is YTTWDJPXYWHWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c15-14(16)5-1-11(2-6-14)18-7-3-12(4-8-18)19-10-13(9-17-19)20(21)22/h9-12H,1-8H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine?
1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 314.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 139434616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).