N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine

C12H18F3N3O — CID 62566384

IUPACN-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
SMILESCC(CNCC1CCCO1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9(7-16-8-10-3-2-6-19-10)18-5-4-11(17-18)12(13,14)15/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyNOMAJTRREIEAPL-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.23
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine

N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine (PubChem CID 62566384) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
PubChem CID62566384
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
SMILESCC(CNCC1CCCO1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9(7-16-8-10-3-2-6-19-10)18-5-4-11(17-18)12(13,14)15/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyNOMAJTRREIEAPL-UHFFFAOYSA-N
XLogP2.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine (CID 62566384) is N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine is CC(CNCC1CCCO1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine?
The InChIKey is NOMAJTRREIEAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9(7-16-8-10-3-2-6-19-10)18-5-4-11(17-18)12(13,14)15/h4-5,9-10,16H,2-3,6-8H2,1H3.
What are the key properties of N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine?
N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 62566384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).