2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine

C9H8F3N5 — CID 82293560

IUPAC2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine
SMILESNCCc1nnnn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C9H8F3N5/c10-5-1-2-6(9(12)8(5)11)17-7(3-4-13)14-15-16-17/h1-2H,3-4,13H2
InChIKeyWOYLXLMAXOSNIA-UHFFFAOYSA-N
MW243.19 g/mol
LogP0.58
Rot. Bonds3

About 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine

2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine (PubChem CID 82293560) has the molecular formula C9H8F3N5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine
PubChem CID82293560
Molecular FormulaC9H8F3N5
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine
SMILESNCCc1nnnn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C9H8F3N5/c10-5-1-2-6(9(12)8(5)11)17-7(3-4-13)14-15-16-17/h1-2H,3-4,13H2
InChIKeyWOYLXLMAXOSNIA-UHFFFAOYSA-N
XLogP0.58
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine?
The IUPAC name of 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine (CID 82293560) is 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine.
What is the SMILES notation for 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine?
The canonical SMILES for 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine is NCCc1nnnn1-c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine?
The InChIKey is WOYLXLMAXOSNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5/c10-5-1-2-6(9(12)8(5)11)17-7(3-4-13)14-15-16-17/h1-2H,3-4,13H2.
What are the key properties of 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine?
2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine has a molecular weight of 243.19 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,4-trifluorophenyl)tetrazol-5-yl]ethanamine is sourced from PubChem (CID 82293560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).