2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene

C12H9BrClFS — CID 80531659

IUPAC2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1ccc(F)c(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C12H9BrClFS/c1-7-2-3-10(15)8(6-7)11(13)12-9(14)4-5-16-12/h2-6,11H,1H3
InChIKeyIHBKJJMTMZNPML-UHFFFAOYSA-N
MW319.63 g/mol
LogP5.33
Rot. Bonds2

About 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene

2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene (PubChem CID 80531659) has the molecular formula C12H9BrClFS and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
PubChem CID80531659
Molecular FormulaC12H9BrClFS
Molecular Weight319.63 g/mol
Exact Mass317.93
IUPAC Name2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1ccc(F)c(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C12H9BrClFS/c1-7-2-3-10(15)8(6-7)11(13)12-9(14)4-5-16-12/h2-6,11H,1H3
InChIKeyIHBKJJMTMZNPML-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
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

3-chloro-2-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
CID 80530635
2-[bromo-(4-bromo-2,5-difluorophenyl)methyl]-3-chlorothiophene
CID 80641887
3-chloro-2-[chloro-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80530320
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
1-(3-chlorothiophen-2-yl)-1-(2-fluoro-4-methylphenyl)-N-methylmethanamine
CID 80529274
2-[bromo-(2-methoxy-5-methylphenyl)methyl]-3-methylthiophene
CID 63443253
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 55083404
1-(5-bromo-2-fluorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80529266
(3-chlorothiophen-2-yl)-(2,5-dimethylphenyl)methanol
CID 80530277
3-chloro-2-[chloro-(2-chloro-4-methylphenyl)methyl]thiophene
CID 106863217

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene (CID 80531659) is 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene is Cc1ccc(F)c(C(Br)c2sccc2Cl)c1.
What is the InChIKey of 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene?
The InChIKey is IHBKJJMTMZNPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFS/c1-7-2-3-10(15)8(6-7)11(13)12-9(14)4-5-16-12/h2-6,11H,1H3.
What are the key properties of 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene?
2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene has a molecular weight of 319.63 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80531659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).