N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine

C12H18F3N3O — CID 62442345

IUPACN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1
InChIInChI=1S/C12H18F3N3O/c1-2-16-7-9-3-4-10(19-9)8-18-6-5-11(17-18)12(13,14)15/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyRDAOBSODQNJQRX-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.06
Rot. Bonds5

About N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine

N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine (PubChem CID 62442345) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine
PubChem CID62442345
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1
InChIInChI=1S/C12H18F3N3O/c1-2-16-7-9-3-4-10(19-9)8-18-6-5-11(17-18)12(13,14)15/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyRDAOBSODQNJQRX-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine (CID 62442345) is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine is CCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1.
What is the InChIKey of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine?
The InChIKey is RDAOBSODQNJQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-16-7-9-3-4-10(19-9)8-18-6-5-11(17-18)12(13,14)15/h5-6,9-10,16H,2-4,7-8H2,1H3.
What are the key properties of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine?
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine has a molecular weight of 277.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 62442345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).