2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene

C13H10BrClF2OS — CID 103404628

IUPAC2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene
SMILESCOc1cc(F)c(C(Br)c2scc(C)c2Cl)c(F)c1
InChIInChI=1S/C13H10BrClF2OS/c1-6-5-19-13(12(6)15)11(14)10-8(16)3-7(18-2)4-9(10)17/h3-5,11H,1-2H3
InChIKeyORAYSGIWSFRUGQ-UHFFFAOYSA-N
MW367.64 g/mol
LogP5.48
Rot. Bonds3

About 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene

2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene (PubChem CID 103404628) has the molecular formula C13H10BrClF2OS and a molecular weight of 367.64 g/mol. Its IUPAC name is 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene
PubChem CID103404628
Molecular FormulaC13H10BrClF2OS
Molecular Weight367.64 g/mol
Exact Mass365.93
IUPAC Name2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene
SMILESCOc1cc(F)c(C(Br)c2scc(C)c2Cl)c(F)c1
InChIInChI=1S/C13H10BrClF2OS/c1-6-5-19-13(12(6)15)11(14)10-8(16)3-7(18-2)4-9(10)17/h3-5,11H,1-2H3
InChIKeyORAYSGIWSFRUGQ-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.64
LogP ≤ 55.48
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

(3-chloro-4-methylthiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanol
CID 103404237
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-3-chloro-4-methylthiophene
CID 103404833
1-(3-chloro-4-methylthiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 103400975
(3-chloro-4-methylthiophen-2-yl)-(3,5-dimethoxyphenyl)methanol
CID 103408157
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[bromo(phenyl)methyl]-3-chloro-4-methylthiophene
CID 103404648
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435329
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435375
2-[(4-bromo-2-methylphenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427678
(2,6-difluoro-4-methoxyphenyl)-(2,4,6-trimethylphenyl)methanamine
CID 60965951

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene (CID 103404628) is 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene is COc1cc(F)c(C(Br)c2scc(C)c2Cl)c(F)c1.
What is the InChIKey of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene?
The InChIKey is ORAYSGIWSFRUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2OS/c1-6-5-19-13(12(6)15)11(14)10-8(16)3-7(18-2)4-9(10)17/h3-5,11H,1-2H3.
What are the key properties of 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene?
2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene has a molecular weight of 367.64 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103404628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).