2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene

C12H7BrCl3FS — CID 103404935

IUPAC2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Cl)c2cc(Cl)c(Br)cc2F)c1Cl
InChIInChI=1S/C12H7BrCl3FS/c1-5-4-18-12(10(5)15)11(16)6-2-8(14)7(13)3-9(6)17/h2-4,11H,1H3
InChIKeyYKOWPQLSMMQGJG-UHFFFAOYSA-N
MW388.52 g/mol
LogP6.59
Rot. Bonds2

About 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene

2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene (PubChem CID 103404935) has the molecular formula C12H7BrCl3FS and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
PubChem CID103404935
Molecular FormulaC12H7BrCl3FS
Molecular Weight388.52 g/mol
Exact Mass385.85
IUPAC Name2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Cl)c2cc(Cl)c(Br)cc2F)c1Cl
InChIInChI=1S/C12H7BrCl3FS/c1-5-4-18-12(10(5)15)11(16)6-2-8(14)7(13)3-9(6)17/h2-4,11H,1H3
InChIKeyYKOWPQLSMMQGJG-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404793
1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400116
2-bromo-3-chloro-5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]thiophene
CID 103404857
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-3-chloro-4-methylthiophene
CID 103404833
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
3-chloro-2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-4-methylthiophene
CID 103404581
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene (CID 103404935) is 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene is Cc1csc(C(Cl)c2cc(Cl)c(Br)cc2F)c1Cl.
What is the InChIKey of 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene?
The InChIKey is YKOWPQLSMMQGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl3FS/c1-5-4-18-12(10(5)15)11(16)6-2-8(14)7(13)3-9(6)17/h2-4,11H,1H3.
What are the key properties of 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene?
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene has a molecular weight of 388.52 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103404935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).