2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole

C13H15F3N4 — CID 58439509

IUPAC2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole
SMILESCC(C)[C@H](CCn1ncnn1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3N4/c1-8(2)10(3-4-20-18-7-17-19-20)13-11(15)5-9(14)6-12(13)16/h5-8,10H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyMQZYKJJZRNYNKZ-JTQLQIEISA-N
MW284.29 g/mol
LogP2.92
Rot. Bonds5

About 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole

2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole (PubChem CID 58439509) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole.

Molecular Properties

Compound Name2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole
PubChem CID58439509
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole
SMILESCC(C)[C@H](CCn1ncnn1)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3N4/c1-8(2)10(3-4-20-18-7-17-19-20)13-11(15)5-9(14)6-12(13)16/h5-8,10H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyMQZYKJJZRNYNKZ-JTQLQIEISA-N
XLogP2.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine
CID 49833450
2-(alpha,alpha-Dimethylbenzyl)tetrazole
CID 19388301
2-[1,1-Bis[4-(trifluoromethyl)phenyl]propan-2-yl]tetrazole
CID 20043662
2-[1-Fluoro-1,1-bis(4-methylphenyl)propan-2-yl]tetrazole
CID 20043666
2-[1-Fluoro-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]tetrazole
CID 20043671
2-[1-Fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]tetrazole
CID 20043673
2-[1-Fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]tetrazole
CID 20043695
2-[1,1-Bis(3,4-difluorophenyl)-1-fluoropropan-2-yl]tetrazole
CID 20043718
N,N-dimethyl-3-(tetrazol-2-yl)-3-(2,4,5-trifluorophenyl)propan-1-amine
CID 44540805
3-(2,5-difluorophenyl)-N,N-dimethyl-3-(tetrazol-2-yl)propan-1-amine
CID 44540900
4-[(4-Fluorophenyl)methyl]-1-(tetrazol-2-yl)piperidine
CID 57083952
4-[(3-Fluorophenyl)methyl]-1-(tetrazol-2-yl)piperidine
CID 57179172

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole?
The IUPAC name of 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole (CID 58439509) is 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole.
What is the SMILES notation for 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole?
The canonical SMILES for 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole is CC(C)[C@H](CCn1ncnn1)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole?
The InChIKey is MQZYKJJZRNYNKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N4/c1-8(2)10(3-4-20-18-7-17-19-20)13-11(15)5-9(14)6-12(13)16/h5-8,10H,3-4H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole?
2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole has a molecular weight of 284.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methyl-3-(2,4,6-trifluorophenyl)pentyl]tetrazole is sourced from PubChem (CID 58439509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).