2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine

C9H6BrF2NS — CID 131091577

IUPAC2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
SMILESNc1ccc2c(C(F)F)c(Br)sc2c1
InChIInChI=1S/C9H6BrF2NS/c10-8-7(9(11)12)5-2-1-4(13)3-6(5)14-8/h1-3,9H,13H2
InChIKeyLHYIOFQBULWMCT-UHFFFAOYSA-N
MW278.12 g/mol
LogP4.18
Rot. Bonds1

About 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine

2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine (PubChem CID 131091577) has the molecular formula C9H6BrF2NS and a molecular weight of 278.12 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound Name2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
PubChem CID131091577
Molecular FormulaC9H6BrF2NS
Molecular Weight278.12 g/mol
Exact Mass276.94
IUPAC Name2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
SMILESNc1ccc2c(C(F)F)c(Br)sc2c1
InChIInChI=1S/C9H6BrF2NS/c10-8-7(9(11)12)5-2-1-4(13)3-6(5)14-8/h1-3,9H,13H2
InChIKeyLHYIOFQBULWMCT-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine?
The IUPAC name of 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine (CID 131091577) is 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine.
What is the SMILES notation for 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine?
The canonical SMILES for 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine is Nc1ccc2c(C(F)F)c(Br)sc2c1.
What is the InChIKey of 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine?
The InChIKey is LHYIOFQBULWMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NS/c10-8-7(9(11)12)5-2-1-4(13)3-6(5)14-8/h1-3,9H,13H2.
What are the key properties of 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine?
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine has a molecular weight of 278.12 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine is sourced from PubChem (CID 131091577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).