4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline

C12H9Br2F2NS — CID 107609332

IUPAC4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
SMILESCC(Nc1cc(F)c(Br)cc1F)c1sccc1Br
InChIInChI=1S/C12H9Br2F2NS/c1-6(12-7(13)2-3-18-12)17-11-5-9(15)8(14)4-10(11)16/h2-6,17H,1H3
InChIKeyBYPYCTBFCHFKMS-UHFFFAOYSA-N
MW397.08 g/mol
LogP5.72
Rot. Bonds3

About 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline

4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline (PubChem CID 107609332) has the molecular formula C12H9Br2F2NS and a molecular weight of 397.08 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
PubChem CID107609332
Molecular FormulaC12H9Br2F2NS
Molecular Weight397.08 g/mol
Exact Mass394.88
IUPAC Name4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline
SMILESCC(Nc1cc(F)c(Br)cc1F)c1sccc1Br
InChIInChI=1S/C12H9Br2F2NS/c1-6(12-7(13)2-3-18-12)17-11-5-9(15)8(14)4-10(11)16/h2-6,17H,1H3
InChIKeyBYPYCTBFCHFKMS-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.08
LogP ≤ 55.72
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-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-methylaniline
CID 43758862
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
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
1-(3-bromothiophen-2-yl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 62221890
3-bromo-4-[1-(3-bromothiophen-2-yl)ethylamino]benzenesulfonamide
CID 43790989
N-[1-(3-bromothiophen-2-yl)ethyl]-4-methylsulfanylaniline
CID 43759216
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 43759920
N-[1-(3-bromothiophen-2-yl)ethyl]-5-chloro-2,4-dimethoxyaniline
CID 43760286
N-[1-(3-bromothiophen-2-yl)ethyl]-2-propan-2-yloxyaniline
CID 43789755
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
CID 107609858

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline (CID 107609332) is 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline is CC(Nc1cc(F)c(Br)cc1F)c1sccc1Br.
What is the InChIKey of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline?
The InChIKey is BYPYCTBFCHFKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F2NS/c1-6(12-7(13)2-3-18-12)17-11-5-9(15)8(14)4-10(11)16/h2-6,17H,1H3.
What are the key properties of 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline?
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline has a molecular weight of 397.08 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).