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

C9H10BrFN6 — CID 66109951

IUPAC4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(F)c(Br)cc1N)c1nn[nH]n1
InChIInChI=1S/C9H10BrFN6/c1-4(9-14-16-17-15-9)13-8-3-6(11)5(10)2-7(8)12/h2-4,13H,12H2,1H3,(H,14,15,16,17)
InChIKeyYDMXBUUTALJVEX-UHFFFAOYSA-N
MW301.12 g/mol
LogP1.86
Rot. Bonds3

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

4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine (PubChem CID 66109951) has the molecular formula C9H10BrFN6 and a molecular weight of 301.12 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
PubChem CID66109951
Molecular FormulaC9H10BrFN6
Molecular Weight301.12 g/mol
Exact Mass300.01
IUPAC Name4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(F)c(Br)cc1N)c1nn[nH]n1
InChIInChI=1S/C9H10BrFN6/c1-4(9-14-16-17-15-9)13-8-3-6(11)5(10)2-7(8)12/h2-4,13H,12H2,1H3,(H,14,15,16,17)
InChIKeyYDMXBUUTALJVEX-UHFFFAOYSA-N
XLogP1.86
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 51.86
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-(4-bromophenyl)-
CID 3069789
3-bromo-5-fluoro-N-[(1-propyltetrazol-5-yl)methyl]aniline
CID 71978004
4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 69214563
N-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-(2H-tetrazol-5-yl)-2H-pyridin-4-amine
CID 141296448
4-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
CID 61851746
3-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
CID 61852684
4-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 61852897
3-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 61853271
4-fluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
CID 62376634
4-fluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 62376635
3,4-difluoro-2-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine
CID 62533528
3,4-difluoro-2-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
CID 62533697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine (CID 66109951) is 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine is CC(Nc1cc(F)c(Br)cc1N)c1nn[nH]n1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
The InChIKey is YDMXBUUTALJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN6/c1-4(9-14-16-17-15-9)13-8-3-6(11)5(10)2-7(8)12/h2-4,13H,12H2,1H3,(H,14,15,16,17).
What are the key properties of 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine has a molecular weight of 301.12 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 66109951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).