N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C9H14F3N3O — CID 115607129

IUPACN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ccn[nH]1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8/h2,4,13H,1,3,5-7H2,(H,14,15)
InChIKeyLXTYKUPLUPLMGU-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.47
Rot. Bonds7

About N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 115607129) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID115607129
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ccn[nH]1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8/h2,4,13H,1,3,5-7H2,(H,14,15)
InChIKeyLXTYKUPLUPLMGU-UHFFFAOYSA-N
XLogP1.47
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 115607129) is N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is FC(F)(F)COCCCNCc1ccn[nH]1.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is LXTYKUPLUPLMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)7-16-5-1-3-13-6-8-2-4-14-15-8/h2,4,13H,1,3,5-7H2,(H,14,15).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 115607129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).