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

C12H9BrClFS — CID 63431013

IUPAC2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H9BrClFS/c1-7-2-3-11(16-7)12(14)8-4-9(13)6-10(15)5-8/h2-6,12H,1H3
InChIKeyRMWXDWQOIRJIKB-UHFFFAOYSA-N
MW319.63 g/mol
LogP5.29
Rot. Bonds2

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

2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene (PubChem CID 63431013) has the molecular formula C12H9BrClFS and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene
PubChem CID63431013
Molecular FormulaC12H9BrClFS
Molecular Weight319.63 g/mol
Exact Mass317.93
IUPAC Name2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H9BrClFS/c1-7-2-3-11(16-7)12(14)8-4-9(13)6-10(15)5-8/h2-6,12H,1H3
InChIKeyRMWXDWQOIRJIKB-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.63
LogP ≤ 55.29
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-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
CID 61082711
2-[chloro-(3-fluorophenyl)methyl]-5-methylthiophene
CID 61082525
2-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-5-methylthiophene
CID 106879791
2-bromo-5-[(3-bromo-5-fluorophenyl)-chloromethyl]-3-chlorothiophene
CID 80533678
1-bromo-3-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 63434558
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430505
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
2-[bromo-(3-bromo-5-fluorophenyl)methyl]-5-chlorothiophene
CID 63441337
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
1-bromo-3-[chloro-(2,5-difluorophenyl)methyl]-5-fluorobenzene
CID 63430531
5-[chloro-(3,5-dibromophenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 107980953
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene (CID 63431013) is 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene is Cc1ccc(C(Cl)c2cc(F)cc(Br)c2)s1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is RMWXDWQOIRJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFS/c1-7-2-3-11(16-7)12(14)8-4-9(13)6-10(15)5-8/h2-6,12H,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene?
2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene has a molecular weight of 319.63 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 63431013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).