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

C13H16F3N5 — CID 115521931

IUPAC2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESCc1ccc(-c2nnnn2CCCCC(F)(F)F)cc1N
InChIInChI=1S/C13H16F3N5/c1-9-4-5-10(8-11(9)17)12-18-19-20-21(12)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3
InChIKeyWQCKKBGKTXPTND-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.96
Rot. Bonds5

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

2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (PubChem CID 115521931) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
PubChem CID115521931
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESCc1ccc(-c2nnnn2CCCCC(F)(F)F)cc1N
InChIInChI=1S/C13H16F3N5/c1-9-4-5-10(8-11(9)17)12-18-19-20-21(12)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3
InChIKeyWQCKKBGKTXPTND-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 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (CID 115521931) is 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is Cc1ccc(-c2nnnn2CCCCC(F)(F)F)cc1N.
What is the InChIKey of 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The InChIKey is WQCKKBGKTXPTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-9-4-5-10(8-11(9)17)12-18-19-20-21(12)7-3-2-6-13(14,15)16/h4-5,8H,2-3,6-7,17H2,1H3.
What are the key properties of 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
2-methyl-5-[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 2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115521931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).