5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline

C11H7Br2F2NS — CID 102852725

IUPAC5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2sccc2Br)cc1Br
InChIInChI=1S/C11H7Br2F2NS/c12-6-1-2-17-11(6)5-16-10-3-7(13)8(14)4-9(10)15/h1-4,16H,5H2
InChIKeyBCKUAXKMTYKLSM-UHFFFAOYSA-N
MW383.06 g/mol
LogP5.16
Rot. Bonds3

About 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline

5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline (PubChem CID 102852725) has the molecular formula C11H7Br2F2NS and a molecular weight of 383.06 g/mol. Its IUPAC name is 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
PubChem CID102852725
Molecular FormulaC11H7Br2F2NS
Molecular Weight383.06 g/mol
Exact Mass380.86
IUPAC Name5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2sccc2Br)cc1Br
InChIInChI=1S/C11H7Br2F2NS/c12-6-1-2-17-11(6)5-16-10-3-7(13)8(14)4-9(10)15/h1-4,16H,5H2
InChIKeyBCKUAXKMTYKLSM-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.06
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 78916140
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 112749369
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
CID 115469151
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
CID 115380162
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[2-[(5-bromo-4-fluoro-2-methylanilino)methyl]thiophen-3-yl]acetamide
CID 107591392
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylaniline
CID 63488263
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 115380053
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
5-bromo-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
CID 102853340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline (CID 102852725) is 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline is Fc1cc(F)c(NCc2sccc2Br)cc1Br.
What is the InChIKey of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline?
The InChIKey is BCKUAXKMTYKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2F2NS/c12-6-1-2-17-11(6)5-16-10-3-7(13)8(14)4-9(10)15/h1-4,16H,5H2.
What are the key properties of 5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline has a molecular weight of 383.06 g/mol, XLogP of 5.16, 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-bromothiophen-2-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).