2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

C13H16F2N4O — CID 103080990

IUPAC2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESFC(F)COCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H16F2N4O/c14-13(15)10-20-7-6-16-8-11-9-17-19(18-11)12-4-2-1-3-5-12/h1-5,9,13,16H,6-8,10H2
InChIKeySAADLEHWJXHNSV-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.64
Rot. Bonds8

About 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 103080990) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID103080990
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESFC(F)COCCNCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C13H16F2N4O/c14-13(15)10-20-7-6-16-8-11-9-17-19(18-11)12-4-2-1-3-5-12/h1-5,9,13,16H,6-8,10H2
InChIKeySAADLEHWJXHNSV-UHFFFAOYSA-N
XLogP1.64
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (CID 103080990) is 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is FC(F)COCCNCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is SAADLEHWJXHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c14-13(15)10-20-7-6-16-8-11-9-17-19(18-11)12-4-2-1-3-5-12/h1-5,9,13,16H,6-8,10H2.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 282.29 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103080990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).