2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene

C13H12BrFS — CID 63543624

IUPAC2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
SMILESCc1ccc(C(Br)Cc2cccs2)cc1F
InChIInChI=1S/C13H12BrFS/c1-9-4-5-10(7-13(9)15)12(14)8-11-3-2-6-16-11/h2-7,12H,8H2,1H3
InChIKeyAEVMIVZKARIQQA-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.87
Rot. Bonds3

About 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene

2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene (PubChem CID 63543624) has the molecular formula C13H12BrFS and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene.

Molecular Properties

Compound Name2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
PubChem CID63543624
Molecular FormulaC13H12BrFS
Molecular Weight299.21 g/mol
Exact Mass297.98
IUPAC Name2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene
SMILESCc1ccc(C(Br)Cc2cccs2)cc1F
InChIInChI=1S/C13H12BrFS/c1-9-4-5-10(7-13(9)15)12(14)8-11-3-2-6-16-11/h2-7,12H,8H2,1H3
InChIKeyAEVMIVZKARIQQA-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.87
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-(3-fluoro-4-methoxyphenyl)ethyl]thiophene
CID 63018350
2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149924
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
[1-(3-fluoro-4-methylphenyl)-3-thiophen-2-ylpropyl]hydrazine
CID 105201470
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
1-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylethanol
CID 62607449
2-[2-bromo-2-(2,4-dimethylphenyl)ethyl]thiophene
CID 63542068
4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
1-(3-fluoro-4-methylphenyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43483467
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]-1H-imidazole
CID 61096376
1-(3-methoxy-4-methylphenyl)-2-thiophen-2-ylethanamine
CID 61080147
1-(3-bromo-4-methylphenyl)-N-methyl-2-thiophen-2-ylethanamine
CID 81472047

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene?
The IUPAC name of 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene (CID 63543624) is 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene.
What is the SMILES notation for 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene?
The canonical SMILES for 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene is Cc1ccc(C(Br)Cc2cccs2)cc1F.
What is the InChIKey of 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene?
The InChIKey is AEVMIVZKARIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFS/c1-9-4-5-10(7-13(9)15)12(14)8-11-3-2-6-16-11/h2-7,12H,8H2,1H3.
What are the key properties of 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene?
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene has a molecular weight of 299.21 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]thiophene is sourced from PubChem (CID 63543624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).