4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine

C12H14F3N5 — CID 84759025

IUPAC4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N5/c13-12(14,15)10-6-2-1-5-9(10)11-17-18-19-20(11)8-4-3-7-16/h1-2,5-6H,3-4,7-8,16H2
InChIKeyONGDOVXBHTWXLN-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.10
Rot. Bonds5

About 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine

4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine (PubChem CID 84759025) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine
PubChem CID84759025
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N5/c13-12(14,15)10-6-2-1-5-9(10)11-17-18-19-20(11)8-4-3-7-16/h1-2,5-6H,3-4,7-8,16H2
InChIKeyONGDOVXBHTWXLN-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 84758985
4-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182235
3-[5-(2-fluoro-3-methylphenyl)tetrazol-1-yl]propan-1-amine
CID 107111665
3-[5-(2-ethoxyphenyl)tetrazol-1-yl]propan-1-amine
CID 115534182
4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 106387203
[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 112593887
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-(5-pyridin-4-yltetrazol-1-yl)butan-1-amine
CID 84758971
2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 55175336
2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115548061
4-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]butan-1-amine
CID 106387289
4-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]butan-1-amine
CID 106387339

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine (CID 84759025) is 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine is NCCCCn1nnnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine?
The InChIKey is ONGDOVXBHTWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c13-12(14,15)10-6-2-1-5-9(10)11-17-18-19-20(11)8-4-3-7-16/h1-2,5-6H,3-4,7-8,16H2.
What are the key properties of 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine?
4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 84759025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).