3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine

C9H10F2N6 — CID 62533528

IUPAC3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)c1nn[nH]n1
InChIInChI=1S/C9H10F2N6/c1-4(9-14-16-17-15-9)13-8-6(12)3-2-5(10)7(8)11/h2-4,13H,12H2,1H3,(H,14,15,16,17)
InChIKeyYPMVBMAOHGPXAC-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.23
Rot. Bonds3

About 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine

3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine (PubChem CID 62533528) has the molecular formula C9H10F2N6 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
PubChem CID62533528
Molecular FormulaC9H10F2N6
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)ccc(F)c1F)c1nn[nH]n1
InChIInChI=1S/C9H10F2N6/c1-4(9-14-16-17-15-9)13-8-6(12)3-2-5(10)7(8)11/h2-4,13H,12H2,1H3,(H,14,15,16,17)
InChIKeyYPMVBMAOHGPXAC-UHFFFAOYSA-N
XLogP1.23
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Tetrazole-5-ethanamine, N-phenyl-
CID 3041345
N-hexyl-N-(2H-tetrazol-5-ylmethyl)aniline
CID 122191162
4-fluoro-N-[(1-methyltetrazol-5-yl)methyl]aniline
CID 69214560
4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 69214563
N-(4-fluorophenyl)-N-(2-methyl-2H-tetrazol-5-ylmethyl)amine
CID 69215565
2-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 69738800
2-[2-(3,5-Difluorophenyl)tetrazol-5-yl]piperidine
CID 70316790
2-[2-(3-Fluorophenyl)tetrazol-5-yl]piperidine
CID 70316935
2-(3,5-Difluorophenyl)-5-pyrrolidin-2-yltetrazole
CID 70317462
2-(3-Fluorophenyl)-5-pyrrolidin-2-yltetrazole
CID 70318180
3-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 83698182
1-(4-fluorophenyl)-4-[2-(2H-tetrazol-5-yl)ethyl]piperazine
CID 85782346

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine (CID 62533528) is 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine is CC(Nc1c(N)ccc(F)c1F)c1nn[nH]n1.
What is the InChIKey of 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The InChIKey is YPMVBMAOHGPXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6/c1-4(9-14-16-17-15-9)13-8-6(12)3-2-5(10)7(8)11/h2-4,13H,12H2,1H3,(H,14,15,16,17).
What are the key properties of 3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine has a molecular weight of 240.22 g/mol, XLogP of 1.23, 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-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 62533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).