5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline

C12H10BrClFNS — CID 112749369

IUPAC5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1sccc1Cl
InChIInChI=1S/C12H10BrClFNS/c1-7-4-10(15)8(13)5-11(7)16-6-12-9(14)2-3-17-12/h2-5,16H,6H2,1H3
InChIKeyQYLNXHQCDGHDBA-UHFFFAOYSA-N
MW334.64 g/mol
LogP5.22
Rot. Bonds3

About 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline

5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline (PubChem CID 112749369) has the molecular formula C12H10BrClFNS and a molecular weight of 334.64 g/mol. Its IUPAC name is 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
PubChem CID112749369
Molecular FormulaC12H10BrClFNS
Molecular Weight334.64 g/mol
Exact Mass332.94
IUPAC Name5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1sccc1Cl
InChIInChI=1S/C12H10BrClFNS/c1-7-4-10(15)8(13)5-11(7)16-6-12-9(14)2-3-17-12/h2-5,16H,6H2,1H3
InChIKeyQYLNXHQCDGHDBA-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(5-bromo-4-fluoro-2-methylanilino)methyl]thiophen-3-yl]acetamide
CID 107591392
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 107591591
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725
2-chloro-N-[(3-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
CID 112749366
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
2-(5-bromo-4-fluoro-2-methylanilino)-1-(4-chlorophenyl)ethanol
CID 107591865
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
5-bromo-4-fluoro-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107591833
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 55119114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline (CID 112749369) is 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1sccc1Cl.
What is the InChIKey of 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is QYLNXHQCDGHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNS/c1-7-4-10(15)8(13)5-11(7)16-6-12-9(14)2-3-17-12/h2-5,16H,6H2,1H3.
What are the key properties of 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 334.64 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 112749369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).