3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene

C13H11BrClFS — CID 102835325

IUPAC3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1F
InChIInChI=1S/C13H11BrClFS/c1-7-3-4-9(5-11(7)16)13(15)12-6-10(14)8(2)17-12/h3-6,13H,1-2H3
InChIKeyXBAQBFPFFBJQQL-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.59
Rot. Bonds2

About 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene

3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene (PubChem CID 102835325) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
PubChem CID102835325
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1F
InChIInChI=1S/C13H11BrClFS/c1-7-3-4-9(5-11(7)16)13(15)12-6-10(14)8(2)17-12/h3-6,13H,1-2H3
InChIKeyXBAQBFPFFBJQQL-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

2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
3-bromo-5-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2-methylthiophene
CID 102835623
3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene
CID 63432001
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 102827103
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene (CID 102835325) is 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene is Cc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1F.
What is the InChIKey of 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene?
The InChIKey is XBAQBFPFFBJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-7-3-4-9(5-11(7)16)13(15)12-6-10(14)8(2)17-12/h3-6,13H,1-2H3.
What are the key properties of 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene?
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-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 3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).