4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine

C13H14BrFN2S — CID 116735659

IUPAC4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccc(C(C)Nc2cc(Br)c(F)cc2N)s1
InChIInChI=1S/C13H14BrFN2S/c1-7-3-4-13(18-7)8(2)17-12-5-9(14)10(15)6-11(12)16/h3-6,8,17H,16H2,1-2H3
InChIKeyDPGCHEFXIGPYLD-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.71
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 116735659) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
PubChem CID116735659
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1ccc(C(C)Nc2cc(Br)c(F)cc2N)s1
InChIInChI=1S/C13H14BrFN2S/c1-7-3-4-13(18-7)8(2)17-12-5-9(14)10(15)6-11(12)16/h3-6,8,17H,16H2,1-2H3
InChIKeyDPGCHEFXIGPYLD-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
4-fluoro-5-iodo-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 66101858
4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 116735510
4-chloro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115468753
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
CID 89287608
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
4-amino-3-[1-(5-methylthiophen-2-yl)ethylamino]benzenesulfonamide
CID 82907089
5-bromo-2-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-2,3-diamine
CID 54952971
4-methyl-1-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,3-diamine
CID 62911996
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine (CID 116735659) is 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is Cc1ccc(C(C)Nc2cc(Br)c(F)cc2N)s1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is DPGCHEFXIGPYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-7-3-4-13(18-7)8(2)17-12-5-9(14)10(15)6-11(12)16/h3-6,8,17H,16H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 329.24 g/mol, XLogP of 4.71, 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-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 116735659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).