4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C13H12BrF2NS — CID 107609537

IUPAC4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(7)8(2)17-12-6-10(15)9(14)5-11(12)16/h3-6,8,17H,1-2H3
InChIKeyBHYIANKHJHXJEJ-UHFFFAOYSA-N
MW332.21 g/mol
LogP5.27
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 107609537) 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-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID107609537
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(7)8(2)17-12-6-10(15)9(14)5-11(12)16/h3-6,8,17H,1-2H3
InChIKeyBHYIANKHJHXJEJ-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-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
CID 107609332
2-bromo-4,6-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993019
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63993254
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63990643
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
4-bromo-2,5-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 107609300
4-bromo-N-[1-(3,5-dimethylphenyl)ethyl]-2,5-difluoroaniline
CID 107609450
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 83077042

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 107609537) is 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is BHYIANKHJHXJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-7-3-4-18-13(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-(3-methylthiophen-2-yl)ethyl]aniline?
4-bromo-2,5-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 4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 107609537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).