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

C12H11BrClFN2S — CID 114139385

IUPAC1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H11BrClFN2S/c13-12-2-1-7(18-12)3-4-17-11-6-9(15)8(14)5-10(11)16/h1-2,5-6,17H,3-4,16H2
InChIKeyFMTSTKMWNHFIJT-UHFFFAOYSA-N
MW349.66 g/mol
LogP4.54
Rot. Bonds4

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

1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine (PubChem CID 114139385) has the molecular formula C12H11BrClFN2S and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
PubChem CID114139385
Molecular FormulaC12H11BrClFN2S
Molecular Weight349.66 g/mol
Exact Mass347.95
IUPAC Name1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Cl)c(F)cc1NCCc1ccc(Br)s1
InChIInChI=1S/C12H11BrClFN2S/c13-12-2-1-7(18-12)3-4-17-11-6-9(15)8(14)5-10(11)16/h1-2,5-6,17H,3-4,16H2
InChIKeyFMTSTKMWNHFIJT-UHFFFAOYSA-N
XLogP4.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.54
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-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzene-1,2-diamine
CID 106037358
4-bromo-1-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 114139337
2-bromo-1-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzene-1,4-diamine
CID 106037606
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-[2-(5-bromothiophen-2-yl)ethylamino]-3-chlorobenzonitrile
CID 114139100
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106037282
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
1-N-benzyl-4-chloro-5-fluorobenzene-1,2-diamine
CID 66079323
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037302

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine (CID 114139385) is 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine is Nc1cc(Cl)c(F)cc1NCCc1ccc(Br)s1.
What is the InChIKey of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine?
The InChIKey is FMTSTKMWNHFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2S/c13-12-2-1-7(18-12)3-4-17-11-6-9(15)8(14)5-10(11)16/h1-2,5-6,17H,3-4,16H2.
What are the key properties of 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine?
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine has a molecular weight of 349.66 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chloro-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).