2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene

C16H11BrClFOS — CID 81105658

IUPAC2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(C(Br)c2cc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H11BrClFOS/c1-20-11-4-5-12(13(18)8-11)16(17)15-6-9-2-3-10(19)7-14(9)21-15/h2-8,16H,1H3
InChIKeyGBCPFMQQQUPTHO-UHFFFAOYSA-N
MW385.69 g/mol
LogP6.19
Rot. Bonds3

About 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene

2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 81105658) has the molecular formula C16H11BrClFOS and a molecular weight of 385.69 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID81105658
Molecular FormulaC16H11BrClFOS
Molecular Weight385.69 g/mol
Exact Mass383.94
IUPAC Name2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
SMILESCOc1ccc(C(Br)c2cc3ccc(F)cc3s2)c(Cl)c1
InChIInChI=1S/C16H11BrClFOS/c1-20-11-4-5-12(13(18)8-11)16(17)15-6-9-2-3-10(19)7-14(9)21-15/h2-8,16H,1H3
InChIKeyGBCPFMQQQUPTHO-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.69
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
2-[bromo-(2,5-dibromophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104395
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
CID 81105626
2-[bromo-(4-methylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104328
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-6-fluoro-1-benzothiophene
CID 81105966
2-chloro-1-[chloro-(4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63429186
1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 105397335
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63443367
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105092

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene (CID 81105658) is 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene is COc1ccc(C(Br)c2cc3ccc(F)cc3s2)c(Cl)c1.
What is the InChIKey of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is GBCPFMQQQUPTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFOS/c1-20-11-4-5-12(13(18)8-11)16(17)15-6-9-2-3-10(19)7-14(9)21-15/h2-8,16H,1H3.
What are the key properties of 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene?
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 385.69 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 81105658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).