N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H17F3N2O — CID 54961764

IUPACN-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1cccnc1
InChIInChI=1S/C12H17F3N2O/c1-10(11-4-2-5-16-8-11)17-6-3-7-18-9-12(13,14)15/h2,4-5,8,10,17H,3,6-7,9H2,1H3
InChIKeyOXNYRIKXEOECEP-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.70
Rot. Bonds7

About N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54961764) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54961764
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(NCCCOCC(F)(F)F)c1cccnc1
InChIInChI=1S/C12H17F3N2O/c1-10(11-4-2-5-16-8-11)17-6-3-7-18-9-12(13,14)15/h2,4-5,8,10,17H,3,6-7,9H2,1H3
InChIKeyOXNYRIKXEOECEP-UHFFFAOYSA-N
XLogP2.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54961764) is N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is CC(NCCCOCC(F)(F)F)c1cccnc1.
What is the InChIKey of N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is OXNYRIKXEOECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-10(11-4-2-5-16-8-11)17-6-3-7-18-9-12(13,14)15/h2,4-5,8,10,17H,3,6-7,9H2,1H3.
What are the key properties of N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 262.27 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-3-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54961764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).