4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine

C12H11Br2FN2S — CID 106037471

IUPAC4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H11Br2FN2S/c13-8-5-11(10(16)6-9(8)15)17-4-3-7-1-2-12(14)18-7/h1-2,5-6,17H,3-4,16H2
InChIKeyPSMIABMUJPCBIH-UHFFFAOYSA-N
MW394.11 g/mol
LogP4.65
Rot. Bonds4

About 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine

4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine (PubChem CID 106037471) has the molecular formula C12H11Br2FN2S and a molecular weight of 394.11 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
PubChem CID106037471
Molecular FormulaC12H11Br2FN2S
Molecular Weight394.11 g/mol
Exact Mass391.90
IUPAC Name4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H11Br2FN2S/c13-8-5-11(10(16)6-9(8)15)17-4-3-7-1-2-12(14)18-7/h1-2,5-6,17H,3-4,16H2
InChIKeyPSMIABMUJPCBIH-UHFFFAOYSA-N
XLogP4.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 54.65
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

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
4-bromo-1-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 114139337
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393728
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125840
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine (CID 106037471) is 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine is Nc1cc(F)c(Br)cc1NCCc1ccc(Br)s1.
What is the InChIKey of 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is PSMIABMUJPCBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2FN2S/c13-8-5-11(10(16)6-9(8)15)17-4-3-7-1-2-12(14)18-7/h1-2,5-6,17H,3-4,16H2.
What are the key properties of 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 394.11 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 106037471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).