2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene

C13H11BrClFS — CID 63435833

IUPAC2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene
SMILESCc1ccc(C(Br)Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C13H11BrClFS/c1-8-5-6-13(17-8)10(14)7-9-11(15)3-2-4-12(9)16/h2-6,10H,7H2,1H3
InChIKeyIZFBOCLYUUWTFA-UHFFFAOYSA-N
MW333.65 g/mol
LogP5.53
Rot. Bonds3

About 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene

2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene (PubChem CID 63435833) has the molecular formula C13H11BrClFS and a molecular weight of 333.65 g/mol. Its IUPAC name is 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene
PubChem CID63435833
Molecular FormulaC13H11BrClFS
Molecular Weight333.65 g/mol
Exact Mass331.94
IUPAC Name2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene
SMILESCc1ccc(C(Br)Cc2c(F)cccc2Cl)s1
InChIInChI=1S/C13H11BrClFS/c1-8-5-6-13(17-8)10(14)7-9-11(15)3-2-4-12(9)16/h2-6,10H,7H2,1H3
InChIKeyIZFBOCLYUUWTFA-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.65
LogP ≤ 55.53
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-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63517979
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 102827194
2-[2-bromo-2-(4-fluorophenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63436939
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
CID 65433500
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-2,4-dichlorobenzene
CID 63444214
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-chlorofuran
CID 106689728
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
2-(2-chloro-6-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethanol
CID 61087611
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
CID 102836863
1-(2-chloro-6-fluorophenyl)-2-(5-methylthiophen-2-yl)propan-2-ol
CID 114910484
2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63518829

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene?
The IUPAC name of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene (CID 63435833) is 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene.
What is the SMILES notation for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene?
The canonical SMILES for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene is Cc1ccc(C(Br)Cc2c(F)cccc2Cl)s1.
What is the InChIKey of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene?
The InChIKey is IZFBOCLYUUWTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFS/c1-8-5-6-13(17-8)10(14)7-9-11(15)3-2-4-12(9)16/h2-6,10H,7H2,1H3.
What are the key properties of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene?
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene has a molecular weight of 333.65 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-methylthiophene is sourced from PubChem (CID 63435833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).