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

C12H10Br2FNS — CID 107591591

IUPAC5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1cc(Br)cs1
InChIInChI=1S/C12H10Br2FNS/c1-7-2-11(15)10(14)4-12(7)16-5-9-3-8(13)6-17-9/h2-4,6,16H,5H2,1H3
InChIKeyYDWAQKNFYBQVRK-UHFFFAOYSA-N
MW379.09 g/mol
LogP5.33
Rot. Bonds3

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

5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline (PubChem CID 107591591) has the molecular formula C12H10Br2FNS and a molecular weight of 379.09 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
PubChem CID107591591
Molecular FormulaC12H10Br2FNS
Molecular Weight379.09 g/mol
Exact Mass376.89
IUPAC Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)c(Br)cc1NCc1cc(Br)cs1
InChIInChI=1S/C12H10Br2FNS/c1-7-2-11(15)10(14)4-12(7)16-5-9-3-8(13)6-17-9/h2-4,6,16H,5H2,1H3
InChIKeyYDWAQKNFYBQVRK-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

N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylaniline
CID 28972942
5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 112749369
5-bromo-4-fluoro-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107591833
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-2-fluoroaniline
CID 43438232
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
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
3-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-fluorophenol
CID 107591256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline (CID 107591591) is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline is Cc1cc(F)c(Br)cc1NCc1cc(Br)cs1.
What is the InChIKey of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is YDWAQKNFYBQVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FNS/c1-7-2-11(15)10(14)4-12(7)16-5-9-3-8(13)6-17-9/h2-4,6,16H,5H2,1H3.
What are the key properties of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline?
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline 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 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 107591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).