4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine

C12H13BrFN3S — CID 66112510

IUPAC4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1csc(CCNc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H13BrFN3S/c1-7-6-18-12(17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3,15H2,1H3
InChIKeyCJNLZBSVCQWSLE-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.59
Rot. Bonds4

About 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine

4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 66112510) has the molecular formula C12H13BrFN3S and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID66112510
Molecular FormulaC12H13BrFN3S
Molecular Weight330.23 g/mol
Exact Mass329.00
IUPAC Name4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1csc(CCNc2cc(F)c(Br)cc2N)n1
InChIInChI=1S/C12H13BrFN3S/c1-7-6-18-12(17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3,15H2,1H3
InChIKeyCJNLZBSVCQWSLE-UHFFFAOYSA-N
XLogP3.59
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.59
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

3-amino-N,N-dimethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzamide
CID 82993398
4-methyl-2-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-2,5-diamine
CID 79176329
4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 66110524
4-amino-N-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 82901841
5-chloro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82122899
4-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-4,6-diamine
CID 78929804
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidin-5-amine
CID 82538991
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 94280499
2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 79519401
3-bromo-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103706683

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine (CID 66112510) is 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine is Cc1csc(CCNc2cc(F)c(Br)cc2N)n1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is CJNLZBSVCQWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3S/c1-7-6-18-12(17-7)2-3-16-11-5-9(14)8(13)4-10(11)15/h4-6,16H,2-3,15H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 330.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 66112510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).