1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole

C10H6F4N4O — CID 126708256

IUPAC1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole
SMILESFc1ccc([C@@]2(Cn3cnnn3)OC2(F)F)c(F)c1
InChIInChI=1S/C10H6F4N4O/c11-6-1-2-7(8(12)3-6)9(10(13,14)19-9)4-18-5-15-16-17-18/h1-3,5H,4H2/t9-/m1/s1
InChIKeyAPFPUFOPKIEHQQ-SECBINFHSA-N
MW274.18 g/mol
LogP1.47
Rot. Bonds3

About 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole

1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole (PubChem CID 126708256) has the molecular formula C10H6F4N4O and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole
PubChem CID126708256
Molecular FormulaC10H6F4N4O
Molecular Weight274.18 g/mol
Exact Mass274.05
IUPAC Name1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole
SMILESFc1ccc([C@@]2(Cn3cnnn3)OC2(F)F)c(F)c1
InChIInChI=1S/C10H6F4N4O/c11-6-1-2-7(8(12)3-6)9(10(13,14)19-9)4-18-5-15-16-17-18/h1-3,5H,4H2/t9-/m1/s1
InChIKeyAPFPUFOPKIEHQQ-SECBINFHSA-N
XLogP1.47
TPSA56.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-difluorophenyl)ethyl]tetrazole
CID 166395215
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
(2S)-1-(1-bicyclo[1.1.1]pentanyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759731
4-[[(1S,2R)-1-(2,4-difluorophenyl)-2-methylcyclopropyl]methyl]-1,2,4-triazole
CID 129124767
2,4-difluoro-N'-[2-(tetrazol-1-yl)acetyl]benzohydrazide
CID 670449
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
CID 171759458
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759029
1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759108
(2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759585

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole?
The IUPAC name of 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole (CID 126708256) is 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole.
What is the SMILES notation for 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole?
The canonical SMILES for 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole is Fc1ccc([C@@]2(Cn3cnnn3)OC2(F)F)c(F)c1.
What is the InChIKey of 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole?
The InChIKey is APFPUFOPKIEHQQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H6F4N4O/c11-6-1-2-7(8(12)3-6)9(10(13,14)19-9)4-18-5-15-16-17-18/h1-3,5H,4H2/t9-/m1/s1.
What are the key properties of 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole?
1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole has a molecular weight of 274.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2,4-difluorophenyl)-3,3-difluorooxiran-2-yl]methyl]tetrazole is sourced from PubChem (CID 126708256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).