3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline

C11H12F2N6 — CID 67187093

IUPAC3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCCC2n2ncnn2)c(F)c1
InChIInChI=1S/C11H12F2N6/c12-8-4-7(14)5-9(13)11(8)18-3-1-2-10(18)19-16-6-15-17-19/h4-6,10H,1-3,14H2
InChIKeyPWMVOPHEOAXLLO-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.33
Rot. Bonds2

About 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline

3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline (PubChem CID 67187093) has the molecular formula C11H12F2N6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
PubChem CID67187093
Molecular FormulaC11H12F2N6
Molecular Weight266.25 g/mol
Exact Mass266.11
IUPAC Name3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCCC2n2ncnn2)c(F)c1
InChIInChI=1S/C11H12F2N6/c12-8-4-7(14)5-9(13)11(8)18-3-1-2-10(18)19-16-6-15-17-19/h4-6,10H,1-3,14H2
InChIKeyPWMVOPHEOAXLLO-UHFFFAOYSA-N
XLogP1.33
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The IUPAC name of 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline (CID 67187093) is 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline is Nc1cc(F)c(N2CCCC2n2ncnn2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The InChIKey is PWMVOPHEOAXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N6/c12-8-4-7(14)5-9(13)11(8)18-3-1-2-10(18)19-16-6-15-17-19/h4-6,10H,1-3,14H2.
What are the key properties of 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline has a molecular weight of 266.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 67187093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).