2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C13H12BrF2NS — CID 63993019

IUPAC2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(15)6-11(12)16/h3-6,8,17H,1-2H3
InChIKeyXCWKRIWXNGKPLW-UHFFFAOYSA-N
MW332.21 g/mol
LogP5.27
Rot. Bonds3

About 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 63993019) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID63993019
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(15)6-11(12)16/h3-6,8,17H,1-2H3
InChIKeyXCWKRIWXNGKPLW-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 83077042
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
2-bromo-4,6-difluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83059918
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
2-bromo-N-(1,1-difluoropropan-2-yl)-4,6-difluoroaniline
CID 102868237
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
2-bromo-4,6-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881187
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4,6-difluoroaniline
CID 43347591
3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-5-nitroaniline
CID 107334483

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 63993019) is 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is XCWKRIWXNGKPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(7)8(2)17-12-10(14)5-9(15)6-11(12)16/h3-6,8,17H,1-2H3.
What are the key properties of 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 332.21 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 63993019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).