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

C11H12F2N6 — CID 58296073

IUPAC3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1
InChIInChI=1S/C11H12F2N6/c12-9-3-7(14)4-10(13)11(9)18-2-1-8(5-18)19-16-6-15-17-19/h3-4,6,8H,1-2,5,14H2
InChIKeyPUQBCACKATZDEN-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.98
Rot. Bonds2

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

3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline (PubChem CID 58296073) has the molecular formula C11H12F2N6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
PubChem CID58296073
Molecular FormulaC11H12F2N6
Molecular Weight266.25 g/mol
Exact Mass266.11
IUPAC Name3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
SMILESNc1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1
InChIInChI=1S/C11H12F2N6/c12-9-3-7(14)4-10(13)11(9)18-2-1-8(5-18)19-16-6-15-17-19/h3-4,6,8H,1-2,5,14H2
InChIKeyPUQBCACKATZDEN-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-Fluorophenyl-(3-tetrazol-2-yl-propyl)-amine
CID 18348927
2-Fluorophenyl-(3-tetrazol-2-yl-propyl)-amine
CID 18348940
4-fluoro-N-[3-(tetrazol-2-yl)propyl]aniline
CID 18349108
N-[2-fluoro-3-(tetrazol-2-yl)propyl]aniline
CID 53905412
N-[3-fluoro-3-(tetrazol-2-yl)propyl]aniline
CID 54092324
2-[1-(2,6-Difluoro-4-nitrophenyl)pyrrolidin-3-yl]tetrazole
CID 58296070
3,5-Difluoro-4-[2-(tetrazol-2-yl)pyrrolidin-1-yl]aniline
CID 67187093
2-[1-(2,6-Difluorophenyl)pyrrolidin-3-yl]tetrazole
CID 91375851
N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide
CID 143920154
Phenyl-(3-tetrazol-2-yl-propyl)-amine
CID 18349042
N'-[4-(tetrazol-2-yl)phenyl]pentane-1,5-diamine
CID 59549676
2-(4-Pyrrolidin-1-ylphenyl)tetrazole
CID 168515009

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The IUPAC name of 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline (CID 58296073) is 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline is Nc1cc(F)c(N2CCC(n3ncnn3)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
The InChIKey is PUQBCACKATZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N6/c12-9-3-7(14)4-10(13)11(9)18-2-1-8(5-18)19-16-6-15-17-19/h3-4,6,8H,1-2,5,14H2.
What are the key properties of 3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline?
3,5-difluoro-4-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline has a molecular weight of 266.25 g/mol, XLogP of 0.98, 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-[3-(tetrazol-2-yl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 58296073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).