2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline

C12H13ClF3N5 — CID 115548061

IUPAC2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESNc1c(Cl)cccc1-c1nnnn1CCCCC(F)(F)F
InChIInChI=1S/C12H13ClF3N5/c13-9-5-3-4-8(10(9)17)11-18-19-20-21(11)7-2-1-6-12(14,15)16/h3-5H,1-2,6-7,17H2
InChIKeyQHNBEUMGXYWISX-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.31
Rot. Bonds5

About 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline

2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (PubChem CID 115548061) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
PubChem CID115548061
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC Name2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
SMILESNc1c(Cl)cccc1-c1nnnn1CCCCC(F)(F)F
InChIInChI=1S/C12H13ClF3N5/c13-9-5-3-4-8(10(9)17)11-18-19-20-21(11)7-2-1-6-12(14,15)16/h3-5H,1-2,6-7,17H2
InChIKeyQHNBEUMGXYWISX-UHFFFAOYSA-N
XLogP3.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.31
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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Related Compounds

4-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182235
2-chloro-6-[1-(2-phenylethyl)tetrazol-5-yl]aniline
CID 115547909
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 55175336
2-chloro-6-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]aniline
CID 115547966
4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 103298205
2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521931
2-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 61352693
3-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]propan-1-amine
CID 62500562
2-chloro-6-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]aniline
CID 115547943
4-[5-(2-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 84758985
2-chloro-6-[1-[(4-methylcyclohexyl)methyl]tetrazol-5-yl]aniline
CID 115548002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline (CID 115548061) is 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is Nc1c(Cl)cccc1-c1nnnn1CCCCC(F)(F)F.
What is the InChIKey of 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
The InChIKey is QHNBEUMGXYWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c13-9-5-3-4-8(10(9)17)11-18-19-20-21(11)7-2-1-6-12(14,15)16/h3-5H,1-2,6-7,17H2.
What are the key properties of 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline?
2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline has a molecular weight of 319.72 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115548061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).