4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine

C12H12BrFN2S — CID 115123925

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
SMILESCN(Cc1cc(Br)cs1)c1ccc(N)c(F)c1
InChIInChI=1S/C12H12BrFN2S/c1-16(6-10-4-8(13)7-17-10)9-2-3-12(15)11(14)5-9/h2-5,7H,6,15H2,1H3
InChIKeyAQRNUHBRAKJLII-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.87
Rot. Bonds3

About 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine (PubChem CID 115123925) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
PubChem CID115123925
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
SMILESCN(Cc1cc(Br)cs1)c1ccc(N)c(F)c1
InChIInChI=1S/C12H12BrFN2S/c1-16(6-10-4-8(13)7-17-10)9-2-3-12(15)11(14)5-9/h2-5,7H,6,15H2,1H3
InChIKeyAQRNUHBRAKJLII-UHFFFAOYSA-N
XLogP3.87
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-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-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylaniline
CID 113295412
4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
CID 63189170
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
4-N-[(4-chlorophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123911
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine
CID 115123966
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
CID 63512149
2-(2-aminoethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methylaniline
CID 63787358
4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
CID 63356603

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine (CID 115123925) is 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine is CN(Cc1cc(Br)cs1)c1ccc(N)c(F)c1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine?
The InChIKey is AQRNUHBRAKJLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-16(6-10-4-8(13)7-17-10)9-2-3-12(15)11(14)5-9/h2-5,7H,6,15H2,1H3.
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine has a molecular weight of 315.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 115123925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).