3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine

C8H8F2N6 — CID 62533697

IUPAC3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1nn[nH]n1
InChIInChI=1S/C8H8F2N6/c9-4-1-2-5(11)8(7(4)10)12-3-6-13-15-16-14-6/h1-2,12H,3,11H2,(H,13,14,15,16)
InChIKeyUQLCKEPQQIHFMN-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.67
Rot. Bonds3

About 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine

3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine (PubChem CID 62533697) has the molecular formula C8H8F2N6 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
PubChem CID62533697
Molecular FormulaC8H8F2N6
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCc1nn[nH]n1
InChIInChI=1S/C8H8F2N6/c9-4-1-2-5(11)8(7(4)10)12-3-6-13-15-16-14-6/h1-2,12H,3,11H2,(H,13,14,15,16)
InChIKeyUQLCKEPQQIHFMN-UHFFFAOYSA-N
XLogP0.67
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine (CID 62533697) is 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine is Nc1ccc(F)c(F)c1NCc1nn[nH]n1.
What is the InChIKey of 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The InChIKey is UQLCKEPQQIHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N6/c9-4-1-2-5(11)8(7(4)10)12-3-6-13-15-16-14-6/h1-2,12H,3,11H2,(H,13,14,15,16).
What are the key properties of 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine has a molecular weight of 226.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 62533697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).