[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine

C17H17FN4 — CID 66988796

IUPAC[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2cc(CCc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C17H17FN4/c18-15-6-1-13(2-7-15)3-8-16-12-22(21-20-16)17-9-4-14(11-19)5-10-17/h1-2,4-7,9-10,12H,3,8,11,19H2
InChIKeyAYNIKOLWXLTBJA-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.65
Rot. Bonds5

About [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine

[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine (PubChem CID 66988796) has the molecular formula C17H17FN4 and a molecular weight of 296.35 g/mol. Its IUPAC name is [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine
PubChem CID66988796
Molecular FormulaC17H17FN4
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Name[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2cc(CCc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C17H17FN4/c18-15-6-1-13(2-7-15)3-8-16-12-22(21-20-16)17-9-4-14(11-19)5-10-17/h1-2,4-7,9-10,12H,3,8,11,19H2
InChIKeyAYNIKOLWXLTBJA-UHFFFAOYSA-N
XLogP2.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine?
The IUPAC name of [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine (CID 66988796) is [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine.
What is the SMILES notation for [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine?
The canonical SMILES for [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine is NCc1ccc(-n2cc(CCc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine?
The InChIKey is AYNIKOLWXLTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4/c18-15-6-1-13(2-7-15)3-8-16-12-22(21-20-16)17-9-4-14(11-19)5-10-17/h1-2,4-7,9-10,12H,3,8,11,19H2.
What are the key properties of [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine?
[4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine has a molecular weight of 296.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-fluorophenyl)ethyl]triazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 66988796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).