4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

C13H12BrF2NS — CID 107609300

IUPAC4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-13(18-7)8(2)17-12-6-10(15)9(14)5-11(12)16/h3-6,8,17H,1-2H3
InChIKeyQSSDDBFIFKHNDJ-UHFFFAOYSA-N
MW332.21 g/mol
LogP5.27
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline

4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (PubChem CID 107609300) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
PubChem CID107609300
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-13(18-7)8(2)17-12-6-10(15)9(14)5-11(12)16/h3-6,8,17H,1-2H3
InChIKeyQSSDDBFIFKHNDJ-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

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 116735659
2-bromo-4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43119334
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
4-fluoro-5-iodo-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 66101858
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
3-fluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzoic acid
CID 55108031
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
5-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2-fluoroaniline
CID 63423744
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
4-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 43194697
2,6-difluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 82818453

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline (CID 107609300) is 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is Cc1ccc(C(C)Nc2cc(F)c(Br)cc2F)s1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is QSSDDBFIFKHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-3-4-13(18-7)8(2)17-12-6-10(15)9(14)5-11(12)16/h3-6,8,17H,1-2H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline?
4-bromo-2,5-difluoro-N-[1-(5-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 4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 107609300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).