2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine

C12H12BrFN2S — CID 115125840

IUPAC2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
SMILESNc1cccc(F)c1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrFN2S/c13-11-5-4-8(17-11)6-7-16-12-9(14)2-1-3-10(12)15/h1-5,16H,6-7,15H2
InChIKeyCWUKIVQKJZFREN-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.89
Rot. Bonds4

About 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine

2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine (PubChem CID 115125840) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
PubChem CID115125840
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine
SMILESNc1cccc(F)c1NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrFN2S/c13-11-5-4-8(17-11)6-7-16-12-9(14)2-1-3-10(12)15/h1-5,16H,6-7,15H2
InChIKeyCWUKIVQKJZFREN-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

3-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139652
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
CID 114139385
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 106047985
3-fluoro-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 115125857
2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125831
3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
2-N-[2-(2,5-difluorophenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125843
2-N-(3,3-difluoropropyl)-3-fluorobenzene-1,2-diamine
CID 131093444
3-fluoro-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125852
2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine (CID 115125840) is 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine is Nc1cccc(F)c1NCCc1ccc(Br)s1.
What is the InChIKey of 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is CWUKIVQKJZFREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c13-11-5-4-8(17-11)6-7-16-12-9(14)2-1-3-10(12)15/h1-5,16H,6-7,15H2.
What are the key properties of 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine?
2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-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 2-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115125840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).