2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene

C13H10BrF3S — CID 58917974

IUPAC2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene
SMILESCc1c(/C=C/CBr)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10BrF3S/c1-8-10-7-9(13(15,16)17)4-5-12(10)18-11(8)3-2-6-14/h2-5,7H,6H2,1H3/b3-2+
InChIKeyIZDUUVGTGWVPSO-NSCUHMNNSA-N
MW335.19 g/mol
LogP5.64
Rot. Bonds2

About 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene

2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene (PubChem CID 58917974) has the molecular formula C13H10BrF3S and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene
PubChem CID58917974
Molecular FormulaC13H10BrF3S
Molecular Weight335.19 g/mol
Exact Mass333.96
IUPAC Name2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene
SMILESCc1c(/C=C/CBr)sc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H10BrF3S/c1-8-10-7-9(13(15,16)17)4-5-12(10)18-11(8)3-2-6-14/h2-5,7H,6H2,1H3/b3-2+
InChIKeyIZDUUVGTGWVPSO-NSCUHMNNSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene (CID 58917974) is 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene is Cc1c(/C=C/CBr)sc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The InChIKey is IZDUUVGTGWVPSO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H10BrF3S/c1-8-10-7-9(13(15,16)17)4-5-12(10)18-11(8)3-2-6-14/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene has a molecular weight of 335.19 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-bromoprop-1-enyl]-3-methyl-5-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 58917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).