4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline

C12H10Br2FNS — CID 102830284

IUPAC4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
SMILESCc1sc(CNc2ccc(Br)cc2F)cc1Br
InChIInChI=1S/C12H10Br2FNS/c1-7-10(14)5-9(17-7)6-16-12-3-2-8(13)4-11(12)15/h2-5,16H,6H2,1H3
InChIKeyWDVSFFBGOYZYHD-UHFFFAOYSA-N
MW379.09 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline

4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline (PubChem CID 102830284) has the molecular formula C12H10Br2FNS and a molecular weight of 379.09 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
PubChem CID102830284
Molecular FormulaC12H10Br2FNS
Molecular Weight379.09 g/mol
Exact Mass376.89
IUPAC Name4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
SMILESCc1sc(CNc2ccc(Br)cc2F)cc1Br
InChIInChI=1S/C12H10Br2FNS/c1-7-10(14)5-9(17-7)6-16-12-3-2-8(13)4-11(12)15/h2-5,16H,6H2,1H3
InChIKeyWDVSFFBGOYZYHD-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.09
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
CID 65246274
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788
5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103232861
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
CID 102832541
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
4-bromo-N-[(3,4-dibromophenyl)methyl]-2-fluoroaniline
CID 113483233
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline (CID 102830284) is 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline is Cc1sc(CNc2ccc(Br)cc2F)cc1Br.
What is the InChIKey of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline?
The InChIKey is WDVSFFBGOYZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FNS/c1-7-10(14)5-9(17-7)6-16-12-3-2-8(13)4-11(12)15/h2-5,16H,6H2,1H3.
What are the key properties of 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline?
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline has a molecular weight of 379.09 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 102830284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).