6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene

C18H16F2OS — CID 58242560

IUPAC6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C)c(Cc2cc3ccc(OC(F)F)cc3s2)c1
InChIInChI=1S/C18H16F2OS/c1-11-3-4-12(2)14(7-11)9-16-8-13-5-6-15(21-18(19)20)10-17(13)22-16/h3-8,10,18H,9H2,1-2H3
InChIKeyWTCYRRXFKWQXPI-UHFFFAOYSA-N
MW318.39 g/mol
LogP5.71
Rot. Bonds4

About 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene

6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene (PubChem CID 58242560) has the molecular formula C18H16F2OS and a molecular weight of 318.39 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene
PubChem CID58242560
Molecular FormulaC18H16F2OS
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C)c(Cc2cc3ccc(OC(F)F)cc3s2)c1
InChIInChI=1S/C18H16F2OS/c1-11-3-4-12(2)14(7-11)9-16-8-13-5-6-15(21-18(19)20)10-17(13)22-16/h3-8,10,18H,9H2,1-2H3
InChIKeyWTCYRRXFKWQXPI-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene (CID 58242560) is 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene is Cc1ccc(C)c(Cc2cc3ccc(OC(F)F)cc3s2)c1.
What is the InChIKey of 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene?
The InChIKey is WTCYRRXFKWQXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2OS/c1-11-3-4-12(2)14(7-11)9-16-8-13-5-6-15(21-18(19)20)10-17(13)22-16/h3-8,10,18H,9H2,1-2H3.
What are the key properties of 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene?
6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene has a molecular weight of 318.39 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(2,5-dimethylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 58242560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).