2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene

C16H9BrClF3S — CID 66608127

IUPAC2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1ccc2cc(Cc3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C16H9BrClF3S/c17-12-3-4-14(18)10(5-12)7-13-6-9-1-2-11(16(19,20)21)8-15(9)22-13/h1-6,8H,7H2
InChIKeyMVTVICMPASMODN-UHFFFAOYSA-N
MW405.67 g/mol
LogP6.93
Rot. Bonds2

About 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene

2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene (PubChem CID 66608127) has the molecular formula C16H9BrClF3S and a molecular weight of 405.67 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene
PubChem CID66608127
Molecular FormulaC16H9BrClF3S
Molecular Weight405.67 g/mol
Exact Mass403.92
IUPAC Name2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1ccc2cc(Cc3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C16H9BrClF3S/c17-12-3-4-14(18)10(5-12)7-13-6-9-1-2-11(16(19,20)21)8-15(9)22-13/h1-6,8H,7H2
InChIKeyMVTVICMPASMODN-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene (CID 66608127) is 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene is FC(F)(F)c1ccc2cc(Cc3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene?
The InChIKey is MVTVICMPASMODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF3S/c17-12-3-4-14(18)10(5-12)7-13-6-9-1-2-11(16(19,20)21)8-15(9)22-13/h1-6,8H,7H2.
What are the key properties of 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene?
2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene has a molecular weight of 405.67 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenyl)methyl]-6-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 66608127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).