3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline

C13H16F3N5 — CID 115521943

IUPAC3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1CCCCC(F)(F)F
InChIInChI=1S/C13H16F3N5/c1-9-5-4-6-10(17)11(9)12-18-19-20-21(12)8-3-2-7-13(14,15)16/h4-6H,2-3,7-8,17H2,1H3
InChIKeyQLIIYZHAEJWFGA-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.96
Rot. Bonds5

About 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline

3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (PubChem CID 115521943) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
PubChem CID115521943
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESCc1cccc(N)c1-c1nnnn1CCCCC(F)(F)F
InChIInChI=1S/C13H16F3N5/c1-9-5-4-6-10(17)11(9)12-18-19-20-21(12)8-3-2-7-13(14,15)16/h4-6H,2-3,7-8,17H2,1H3
InChIKeyQLIIYZHAEJWFGA-UHFFFAOYSA-N
XLogP2.96
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (CID 115521943) is 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is Cc1cccc(N)c1-c1nnnn1CCCCC(F)(F)F.
What is the InChIKey of 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The InChIKey is QLIIYZHAEJWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-9-5-4-6-10(17)11(9)12-18-19-20-21(12)8-3-2-7-13(14,15)16/h4-6H,2-3,7-8,17H2,1H3.
What are the key properties of 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline has a molecular weight of 299.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115521943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).