2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene

C13H11BrClFS — CID 81477529

IUPAC2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2cccc(C)c2F)sc1Br
InChIInChI=1S/C13H11BrClFS/c1-7-4-3-5-9(12(7)16)11(15)10-6-8(2)13(14)17-10/h3-6,11H,1-2H3
InChIKeyAEIBCRULKXMBEU-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.59
Rot. Bonds2

About 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene

2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene (PubChem CID 81477529) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
PubChem CID81477529
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2cccc(C)c2F)sc1Br
InChIInChI=1S/C13H11BrClFS/c1-7-4-3-5-9(12(7)16)11(15)10-6-8(2)13(14)17-10/h3-6,11H,1-2H3
InChIKeyAEIBCRULKXMBEU-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.59
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

1-(5-bromo-4-methylthiophen-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477863
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
5-[(2-bromo-3-methylphenyl)-chloromethyl]-2-chloro-3-methylthiophene
CID 107983647
(5-bromo-4-methylthiophen-2-yl)-(2-chloro-3-fluorophenyl)methanamine
CID 81454040
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
2,3-dibromo-5-[chloro-[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 80534598
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
1-[chloro-(2-fluoro-3-methylphenyl)methyl]-2,4,5-trifluorobenzene
CID 103303846
2-chloro-5-[chloro-(2-chloro-3-methylphenyl)methyl]-3-methylthiophene
CID 102764693

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene (CID 81477529) is 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene is Cc1cc(C(Cl)c2cccc(C)c2F)sc1Br.
What is the InChIKey of 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene?
The InChIKey is AEIBCRULKXMBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-7-4-3-5-9(12(7)16)11(15)10-6-8(2)13(14)17-10/h3-6,11H,1-2H3.
What are the key properties of 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene?
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene has a molecular weight of 333.65 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 81477529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).