2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine

C13H20F2N4O3 — CID 146598529

IUPAC2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
SMILESNCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H20F2N4O3/c14-13(15)12-11(19(20)21)7-18(17-12)10-3-1-9(2-4-10)8-22-6-5-16/h7,9-10,13H,1-6,8,16H2
InChIKeyFFXAIYLJVSTEPR-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.44
Rot. Bonds7

About 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine

2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine (PubChem CID 146598529) has the molecular formula C13H20F2N4O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
PubChem CID146598529
Molecular FormulaC13H20F2N4O3
Molecular Weight318.32 g/mol
Exact Mass318.15
IUPAC Name2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine
SMILESNCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1
InChIInChI=1S/C13H20F2N4O3/c14-13(15)12-11(19(20)21)7-18(17-12)10-3-1-9(2-4-10)8-22-6-5-16/h7,9-10,13H,1-6,8,16H2
InChIKeyFFXAIYLJVSTEPR-UHFFFAOYSA-N
XLogP2.44
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The IUPAC name of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine (CID 146598529) is 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine.
What is the SMILES notation for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The canonical SMILES for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine is NCCOCC1CCC(n2cc([N+](=O)[O-])c(C(F)F)n2)CC1.
What is the InChIKey of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
The InChIKey is FFXAIYLJVSTEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O3/c14-13(15)12-11(19(20)21)7-18(17-12)10-3-1-9(2-4-10)8-22-6-5-16/h7,9-10,13H,1-6,8,16H2.
What are the key properties of 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine?
2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine has a molecular weight of 318.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexyl]methoxy]ethanamine is sourced from PubChem (CID 146598529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).