3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene

C12H6BrCl2F3S — CID 63445127

IUPAC3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
SMILESFC(F)(F)c1ccc(C(Br)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C12H6BrCl2F3S/c13-10(8-5-9(14)19-11(8)15)6-1-3-7(4-2-6)12(16,17)18/h1-5,10H
InChIKeyKNQQONIPWQMSHX-UHFFFAOYSA-N
MW390.05 g/mol
LogP6.56
Rot. Bonds2

About 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene

3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene (PubChem CID 63445127) has the molecular formula C12H6BrCl2F3S and a molecular weight of 390.05 g/mol. Its IUPAC name is 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
PubChem CID63445127
Molecular FormulaC12H6BrCl2F3S
Molecular Weight390.05 g/mol
Exact Mass387.87
IUPAC Name3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
SMILESFC(F)(F)c1ccc(C(Br)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C12H6BrCl2F3S/c13-10(8-5-9(14)19-11(8)15)6-1-3-7(4-2-6)12(16,17)18/h1-5,10H
InChIKeyKNQQONIPWQMSHX-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.05
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[bromo-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
3-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 107333376
3-(1-bromo-2,2,2-trifluoroethyl)-2,5-dichlorothiophene
CID 61097775
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81047970
1-(2,5-dichlorothiophen-3-yl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 43486860
3-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 63444900
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964828
3-[bromo-(2,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444945
2,5-dichloro-3-[chloro-(4-fluorophenyl)methyl]thiophene
CID 63436472

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene (CID 63445127) is 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene is FC(F)(F)c1ccc(C(Br)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
The InChIKey is KNQQONIPWQMSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2F3S/c13-10(8-5-9(14)19-11(8)15)6-1-3-7(4-2-6)12(16,17)18/h1-5,10H.
What are the key properties of 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene?
3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene has a molecular weight of 390.05 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 63445127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).