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

C14H14BrFOS — CID 102884679

IUPAC2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
SMILESCOc1ccc(C(Br)c2sc(C)cc2C)c(F)c1
InChIInChI=1S/C14H14BrFOS/c1-8-6-9(2)18-14(8)13(15)11-5-4-10(17-3)7-12(11)16/h4-7,13H,1-3H3
InChIKeyBKKCRVTUNWDAGI-UHFFFAOYSA-N
MW329.23 g/mol
LogP5.00
Rot. Bonds3

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

2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene (PubChem CID 102884679) has the molecular formula C14H14BrFOS and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
PubChem CID102884679
Molecular FormulaC14H14BrFOS
Molecular Weight329.23 g/mol
Exact Mass327.99
IUPAC Name2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
SMILESCOc1ccc(C(Br)c2sc(C)cc2C)c(F)c1
InChIInChI=1S/C14H14BrFOS/c1-8-6-9(2)18-14(8)13(15)11-5-4-10(17-3)7-12(11)16/h4-7,13H,1-3H3
InChIKeyBKKCRVTUNWDAGI-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

5-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238352
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
CID 102884625
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472
3-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 65152045
(2,4-dimethoxyphenyl)-(3,5-dimethylthiophen-2-yl)methanamine
CID 81156141
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050
1-[bromo-(2-iodophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443159

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene (CID 102884679) is 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene is COc1ccc(C(Br)c2sc(C)cc2C)c(F)c1.
What is the InChIKey of 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is BKKCRVTUNWDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFOS/c1-8-6-9(2)18-14(8)13(15)11-5-4-10(17-3)7-12(11)16/h4-7,13H,1-3H3.
What are the key properties of 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-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 2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 102884679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).