N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C13H20F3N3O — CID 60971795

IUPACN-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCC(NC1CCCC(OCC(F)(F)F)C1)c1ccn[nH]1
InChIInChI=1S/C13H20F3N3O/c1-9(12-5-6-17-19-12)18-10-3-2-4-11(7-10)20-8-13(14,15)16/h5-6,9-11,18H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyMSYZBAPODSOVIG-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.95
Rot. Bonds5

About N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 60971795) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID60971795
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCC(NC1CCCC(OCC(F)(F)F)C1)c1ccn[nH]1
InChIInChI=1S/C13H20F3N3O/c1-9(12-5-6-17-19-12)18-10-3-2-4-11(7-10)20-8-13(14,15)16/h5-6,9-11,18H,2-4,7-8H2,1H3,(H,17,19)
InChIKeyMSYZBAPODSOVIG-UHFFFAOYSA-N
XLogP2.95
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 60971795) is N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is CC(NC1CCCC(OCC(F)(F)F)C1)c1ccn[nH]1.
What is the InChIKey of N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is MSYZBAPODSOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9(12-5-6-17-19-12)18-10-3-2-4-11(7-10)20-8-13(14,15)16/h5-6,9-11,18H,2-4,7-8H2,1H3,(H,17,19).
What are the key properties of N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-pyrazol-5-yl)ethyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 60971795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).