2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene

C17H13BrF2OS — CID 66607397

IUPAC2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene
SMILESCc1ccc(Br)cc1Cc1cc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H13BrF2OS/c1-10-2-4-13(18)6-12(10)8-15-7-11-3-5-14(21-17(19)20)9-16(11)22-15/h2-7,9,17H,8H2,1H3
InChIKeyAUZTZNUVAQCHSH-UHFFFAOYSA-N
MW383.26 g/mol
LogP6.16
Rot. Bonds4

About 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene

2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene (PubChem CID 66607397) has the molecular formula C17H13BrF2OS and a molecular weight of 383.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene
PubChem CID66607397
Molecular FormulaC17H13BrF2OS
Molecular Weight383.26 g/mol
Exact Mass381.98
IUPAC Name2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene
SMILESCc1ccc(Br)cc1Cc1cc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H13BrF2OS/c1-10-2-4-13(18)6-12(10)8-15-7-11-3-5-14(21-17(19)20)9-16(11)22-15/h2-7,9,17H,8H2,1H3
InChIKeyAUZTZNUVAQCHSH-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.26
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-1-benzothiophen-2-yl)propan-2-one
CID 82625430
2,7-bis(difluoromethoxy)naphthalene
CID 119024038
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
N-[(6-bromo-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 117179882
2,4-bis(difluoromethoxy)-1-methylbenzene
CID 58550750
[4-[(5-bromo-2-methylphenyl)methyl]phenoxy]-tert-butyl-dimethylsilane
CID 59167851
2-(difluoromethoxy)-7-methoxynaphthalene
CID 118831620
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
CID 143419840
CID 143419840
4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
CID 90183082
N-[(6-bromo-1-benzothiophen-2-yl)methyl]hydroxylamine
CID 82623566
1-bromo-7-(difluoromethoxy)naphthalene
CID 133084223

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene (CID 66607397) is 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene is Cc1ccc(Br)cc1Cc1cc2ccc(OC(F)F)cc2s1.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene?
The InChIKey is AUZTZNUVAQCHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2OS/c1-10-2-4-13(18)6-12(10)8-15-7-11-3-5-14(21-17(19)20)9-16(11)22-15/h2-7,9,17H,8H2,1H3.
What are the key properties of 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene?
2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene has a molecular weight of 383.26 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)methyl]-6-(difluoromethoxy)-1-benzothiophene is sourced from PubChem (CID 66607397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).