5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene

C14H14BrFOS — CID 65238300

IUPAC5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCOc1ccc(C(Br)c2cc(C)c(C)s2)cc1F
InChIInChI=1S/C14H14BrFOS/c1-8-6-13(18-9(8)2)14(15)10-4-5-12(17-3)11(16)7-10/h4-7,14H,1-3H3
InChIKeyXIMWCFTXJZMJHU-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.00
Rot. Bonds3

About 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene

5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene (PubChem CID 65238300) has the molecular formula C14H14BrFOS and a molecular weight of 329.23 g/mol. Its IUPAC name is 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene.

Molecular Properties

Compound Name5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
PubChem CID65238300
Molecular FormulaC14H14BrFOS
Molecular Weight329.23 g/mol
Exact Mass327.99
IUPAC Name5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCOc1ccc(C(Br)c2cc(C)c(C)s2)cc1F
InChIInChI=1S/C14H14BrFOS/c1-8-6-13(18-9(8)2)14(15)10-4-5-12(17-3)11(16)7-10/h4-7,14H,1-3H3
InChIKeyXIMWCFTXJZMJHU-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 55.00
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

N-[(4,5-dimethylthiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 65237606
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
5-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238352
1-(4,5-dimethylthiophen-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829855
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
5-[bromo-(4-propan-2-yloxyphenyl)methyl]-2,3-dimethylthiophene
CID 65237949
(3-bromo-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237691
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene?
The IUPAC name of 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene (CID 65238300) is 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene.
What is the SMILES notation for 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene?
The canonical SMILES for 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene is COc1ccc(C(Br)c2cc(C)c(C)s2)cc1F.
What is the InChIKey of 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene?
The InChIKey is XIMWCFTXJZMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFOS/c1-8-6-13(18-9(8)2)14(15)10-4-5-12(17-3)11(16)7-10/h4-7,14H,1-3H3.
What are the key properties of 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene?
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene has a molecular weight of 329.23 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene is sourced from PubChem (CID 65238300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).