2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline

C9H8F3N5 — CID 71446304

IUPAC2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Cc1nn[nH]n1
InChIInChI=1S/C9H8F3N5/c10-9(11,12)6-2-1-5(7(13)4-6)3-8-14-16-17-15-8/h1-2,4H,3,13H2,(H,14,15,16,17)
InChIKeyXVQPBDMRQYVHQM-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.39
Rot. Bonds2

About 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline

2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline (PubChem CID 71446304) has the molecular formula C9H8F3N5 and a molecular weight of 243.19 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline
PubChem CID71446304
Molecular FormulaC9H8F3N5
Molecular Weight243.19 g/mol
Exact Mass243.07
IUPAC Name2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Cc1nn[nH]n1
InChIInChI=1S/C9H8F3N5/c10-9(11,12)6-2-1-5(7(13)4-6)3-8-14-16-17-15-8/h1-2,4H,3,13H2,(H,14,15,16,17)
InChIKeyXVQPBDMRQYVHQM-UHFFFAOYSA-N
XLogP1.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline (CID 71446304) is 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1Cc1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
The InChIKey is XVQPBDMRQYVHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5/c10-9(11,12)6-2-1-5(7(13)4-6)3-8-14-16-17-15-8/h1-2,4H,3,13H2,(H,14,15,16,17).
What are the key properties of 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline?
2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline has a molecular weight of 243.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-ylmethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 71446304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).