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

C12H12BrFN2S — CID 115123966

IUPAC4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine
SMILESNc1ccc(NCCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H12BrFN2S/c13-8-5-10(17-7-8)3-4-16-9-1-2-12(15)11(14)6-9/h1-2,5-7,16H,3-4,15H2
InChIKeyLJYGTUODDLTQJY-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.89
Rot. Bonds4

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

4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine (PubChem CID 115123966) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine
PubChem CID115123966
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine
SMILESNc1ccc(NCCc2cc(Br)cs2)cc1F
InChIInChI=1S/C12H12BrFN2S/c13-8-5-10(17-7-8)3-4-16-9-1-2-12(15)11(14)6-9/h1-2,5-7,16H,3-4,15H2
InChIKeyLJYGTUODDLTQJY-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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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine?
The IUPAC name of 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine (CID 115123966) is 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine is Nc1ccc(NCCc2cc(Br)cs2)cc1F.
What is the InChIKey of 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine?
The InChIKey is LJYGTUODDLTQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c13-8-5-10(17-7-8)3-4-16-9-1-2-12(15)11(14)6-9/h1-2,5-7,16H,3-4,15H2.
What are the key properties of 4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine?
4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-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-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine is sourced from PubChem (CID 115123966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).