2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C17H18BrFS — CID 65296618

IUPAC2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1cc(C(Br)c2cc3c(s2)CCCC3)cc(C)c1F
InChIInChI=1S/C17H18BrFS/c1-10-7-13(8-11(2)17(10)19)16(18)15-9-12-5-3-4-6-14(12)20-15/h7-9,16H,3-6H2,1-2H3
InChIKeyPWHSGSGDQSSVSM-UHFFFAOYSA-N
MW353.30 g/mol
LogP5.87
Rot. Bonds2

About 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 65296618) has the molecular formula C17H18BrFS and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID65296618
Molecular FormulaC17H18BrFS
Molecular Weight353.30 g/mol
Exact Mass352.03
IUPAC Name2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1cc(C(Br)c2cc3c(s2)CCCC3)cc(C)c1F
InChIInChI=1S/C17H18BrFS/c1-10-7-13(8-11(2)17(10)19)16(18)15-9-12-5-3-4-6-14(12)20-15/h7-9,16H,3-6H2,1-2H3
InChIKeyPWHSGSGDQSSVSM-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 55.87
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

(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 65296586
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 79747150
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
(2,3-difluoro-4-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 107516165
(2,6-difluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115829329
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63441386
(4-fluoro-2,6-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 106877226

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 65296618) is 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is Cc1cc(C(Br)c2cc3c(s2)CCCC3)cc(C)c1F.
What is the InChIKey of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is PWHSGSGDQSSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFS/c1-10-7-13(8-11(2)17(10)19)16(18)15-9-12-5-3-4-6-14(12)20-15/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 353.30 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 65296618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).