1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine

C13H20F2N4O3 — CID 146599083

IUPAC1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
SMILESCC(N)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H20F2N4O3/c1-8(16)22-7-9-2-4-10(5-3-9)18-6-11(19(20)21)12(17-18)13(14)15/h6,8-10,13H,2-5,7,16H2,1H3
InChIKeyNRIBNPPIXXZQLQ-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.78
Rot. Bonds6

About 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine

1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine (PubChem CID 146599083) has the molecular formula C13H20F2N4O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine.

Molecular Properties

Compound Name1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
PubChem CID146599083
Molecular FormulaC13H20F2N4O3
Molecular Weight318.32 g/mol
Exact Mass318.15
IUPAC Name1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
SMILESCC(N)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H20F2N4O3/c1-8(16)22-7-9-2-4-10(5-3-9)18-6-11(19(20)21)12(17-18)13(14)15/h6,8-10,13H,2-5,7,16H2,1H3
InChIKeyNRIBNPPIXXZQLQ-UHFFFAOYSA-N
XLogP2.78
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The IUPAC name of 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine (CID 146599083) is 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine.
What is the SMILES notation for 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The canonical SMILES for 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine is CC(N)OCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The InChIKey is NRIBNPPIXXZQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O3/c1-8(16)22-7-9-2-4-10(5-3-9)18-6-11(19(20)21)12(17-18)13(14)15/h6,8-10,13H,2-5,7,16H2,1H3.
What are the key properties of 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine has a molecular weight of 318.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine is sourced from PubChem (CID 146599083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).