4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine

C10H9BrFN3S — CID 116736330

IUPAC4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCc1cncs1
InChIInChI=1S/C10H9BrFN3S/c11-7-1-10(9(13)2-8(7)12)15-4-6-3-14-5-16-6/h1-3,5,15H,4,13H2
InChIKeyKBDNJMPTGSLSCH-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.24
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine

4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine (PubChem CID 116736330) has the molecular formula C10H9BrFN3S and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
PubChem CID116736330
Molecular FormulaC10H9BrFN3S
Molecular Weight302.17 g/mol
Exact Mass300.97
IUPAC Name4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCc1cncs1
InChIInChI=1S/C10H9BrFN3S/c11-7-1-10(9(13)2-8(7)12)15-4-6-3-14-5-16-6/h1-3,5,15H,4,13H2
InChIKeyKBDNJMPTGSLSCH-UHFFFAOYSA-N
XLogP3.24
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-N-(1H-imidazol-5-ylmethyl)benzene-1,2-diamine
CID 116736060
2,4-dibromo-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759054
4-bromo-5-fluoro-2-N-(furan-2-ylmethyl)benzene-1,2-diamine
CID 116735323
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 116735599
4-bromo-2,3-dichloro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 107787698
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
4-bromo-5-fluoro-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,2-diamine
CID 66109553
4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393728
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
4-bromo-5-fluoro-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 66112517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine (CID 116736330) is 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine is Nc1cc(F)c(Br)cc1NCc1cncs1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine?
The InChIKey is KBDNJMPTGSLSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3S/c11-7-1-10(9(13)2-8(7)12)15-4-6-3-14-5-16-6/h1-3,5,15H,4,13H2.
What are the key properties of 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine has a molecular weight of 302.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 116736330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).