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

C13H20F3N3O — CID 62442346

IUPACN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1
InChIInChI=1S/C13H20F3N3O/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h5,7,10-11,17H,2-4,6,8-9H2,1H3
InChIKeyHXCRLDMVSKZXKR-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.45
Rot. Bonds6

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

N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine (PubChem CID 62442346) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine
PubChem CID62442346
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1
InChIInChI=1S/C13H20F3N3O/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h5,7,10-11,17H,2-4,6,8-9H2,1H3
InChIKeyHXCRLDMVSKZXKR-UHFFFAOYSA-N
XLogP2.45
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]propan-1-amine?
The IUPAC name of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine (CID 62442346) is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine is CCCNCC1CCC(Cn2ccc(C(F)(F)F)n2)O1.
What is the InChIKey of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine?
The InChIKey is HXCRLDMVSKZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h5,7,10-11,17H,2-4,6,8-9H2,1H3.
What are the key properties of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine?
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 2.45, 6 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]propan-1-amine is sourced from PubChem (CID 62442346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).