2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine

C11H11F3N4 — CID 141059641

IUPAC2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine
SMILESFC(F)(F)CNCc1cnnn1-c1ccccc1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)8-15-6-10-7-16-17-18(10)9-4-2-1-3-5-9/h1-5,7,15H,6,8H2
InChIKeyCXJKRNWEYDAYJN-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.92
Rot. Bonds4

About 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine

2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 141059641) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID141059641
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine
SMILESFC(F)(F)CNCc1cnnn1-c1ccccc1
InChIInChI=1S/C11H11F3N4/c12-11(13,14)8-15-6-10-7-16-17-18(10)9-4-2-1-3-5-9/h1-5,7,15H,6,8H2
InChIKeyCXJKRNWEYDAYJN-UHFFFAOYSA-N
XLogP1.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine (CID 141059641) is 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine is FC(F)(F)CNCc1cnnn1-c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is CXJKRNWEYDAYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c12-11(13,14)8-15-6-10-7-16-17-18(10)9-4-2-1-3-5-9/h1-5,7,15H,6,8H2.
What are the key properties of 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine?
2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 256.23 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(3-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 141059641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).