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

C12H12BrFN2S — CID 116735510

IUPAC4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1cc(Br)c(F)cc1N)c1cccs1
InChIInChI=1S/C12H12BrFN2S/c1-7(12-3-2-4-17-12)16-11-5-8(13)9(14)6-10(11)15/h2-7,16H,15H2,1H3
InChIKeyMFPQHBYYKLIGED-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.41
Rot. Bonds3

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

4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine (PubChem CID 116735510) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
PubChem CID116735510
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
SMILESCC(Nc1cc(Br)c(F)cc1N)c1cccs1
InChIInChI=1S/C12H12BrFN2S/c1-7(12-3-2-4-17-12)16-11-5-8(13)9(14)6-10(11)15/h2-7,16H,15H2,1H3
InChIKeyMFPQHBYYKLIGED-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.41
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-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
CID 89287608
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 43534396
4-fluoro-5-methyl-1-N-(2-methyl-1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 103590138
5-chloro-2-fluoro-N-(1-thiophen-2-ylethyl)aniline
CID 43438364
4-amino-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 82785458
3-bromo-4-(1-thiophen-2-ylethylamino)benzenesulfonamide
CID 43745716
5-bromo-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43729607
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
3-bromo-N-(1-thiophen-2-ylethyl)pyridin-4-amine
CID 104776798
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine (CID 116735510) is 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine is CC(Nc1cc(Br)c(F)cc1N)c1cccs1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
The InChIKey is MFPQHBYYKLIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-7(12-3-2-4-17-12)16-11-5-8(13)9(14)6-10(11)15/h2-7,16H,15H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine has a molecular weight of 315.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 116735510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).