4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine

C8H8BrFN6 — CID 66109952

IUPAC4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H8BrFN6/c9-4-1-6(11)7(2-5(4)10)12-3-8-13-15-16-14-8/h1-2,12H,3,11H2,(H,13,14,15,16)
InChIKeyBSFKUEFLHPULEB-UHFFFAOYSA-N
MW287.10 g/mol
LogP1.30
Rot. Bonds3

About 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine (PubChem CID 66109952) has the molecular formula C8H8BrFN6 and a molecular weight of 287.10 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
PubChem CID66109952
Molecular FormulaC8H8BrFN6
Molecular Weight287.10 g/mol
Exact Mass286.00
IUPAC Name4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1nn[nH]n1
InChIInChI=1S/C8H8BrFN6/c9-4-1-6(11)7(2-5(4)10)12-3-8-13-15-16-14-8/h1-2,12H,3,11H2,(H,13,14,15,16)
InChIKeyBSFKUEFLHPULEB-UHFFFAOYSA-N
XLogP1.30
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 51.30
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
2-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 69738800
3-fluoro-N-(2H-tetrazol-5-ylmethyl)aniline
CID 83698182
5-(3-bromo-4-fluorophenyl)-2-hydroxy-N-(2H-tetrazol-5-ylmethyl)-1,2,5-oxadiazol-3-amine
CID 142692538
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine (CID 66109952) is 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCc1nn[nH]n1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
The InChIKey is BSFKUEFLHPULEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFN6/c9-4-1-6(11)7(2-5(4)10)12-3-8-13-15-16-14-8/h1-2,12H,3,11H2,(H,13,14,15,16).
What are the key properties of 4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine has a molecular weight of 287.10 g/mol, XLogP of 1.30, 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-(2H-tetrazol-5-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 66109952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).