4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine

C12H12BrFN2S — CID 66110524

IUPAC4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCc1ccsc1
InChIInChI=1S/C12H12BrFN2S/c13-9-5-11(15)12(6-10(9)14)16-3-1-8-2-4-17-7-8/h2,4-7,16H,1,3,15H2
InChIKeyDUPLNFLKUUJJOC-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.89
Rot. Bonds4

About 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine (PubChem CID 66110524) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
PubChem CID66110524
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCc1ccsc1
InChIInChI=1S/C12H12BrFN2S/c13-9-5-11(15)12(6-10(9)14)16-3-1-8-2-4-17-7-8/h2,4-7,16H,1,3,15H2
InChIKeyDUPLNFLKUUJJOC-UHFFFAOYSA-N
XLogP3.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
4-bromo-2-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 65343541
3,5-difluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine
CID 115506741
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
4-bromo-1-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 114139337
4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 66112510
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
5-bromo-N-(2-thiophen-3-ylethyl)-2-(trifluoromethyl)aniline
CID 107286088
4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
1-(3-bromo-4-fluorophenyl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 54952781

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine (CID 66110524) is 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCCc1ccsc1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
The InChIKey is DUPLNFLKUUJJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c13-9-5-11(15)12(6-10(9)14)16-3-1-8-2-4-17-7-8/h2,4-7,16H,1,3,15H2.
What are the key properties of 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine has a molecular weight of 315.21 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(2-thiophen-3-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 66110524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).