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

C12H16BrFN2S — CID 116736139

IUPAC4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCC1CCCCS1
InChIInChI=1S/C12H16BrFN2S/c13-9-5-12(11(15)6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2
InChIKeyYJXWNEGYMTVMLE-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.87
Rot. Bonds3

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

4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine (PubChem CID 116736139) has the molecular formula C12H16BrFN2S and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
PubChem CID116736139
Molecular FormulaC12H16BrFN2S
Molecular Weight319.24 g/mol
Exact Mass318.02
IUPAC Name4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCC1CCCCS1
InChIInChI=1S/C12H16BrFN2S/c13-9-5-12(11(15)6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2
InChIKeyYJXWNEGYMTVMLE-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine (CID 116736139) is 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine is Nc1cc(F)c(Br)cc1NCC1CCCCS1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is YJXWNEGYMTVMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2S/c13-9-5-12(11(15)6-10(9)14)16-7-8-3-1-2-4-17-8/h5-6,8,16H,1-4,7,15H2.
What are the key properties of 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 319.24 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-(thian-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 116736139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).