3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene

C12H7Br2F3S — CID 102835931

IUPAC3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br
InChIInChI=1S/C12H7Br2F3S/c1-5-7(13)4-10(18-5)11(14)6-2-8(15)12(17)9(16)3-6/h2-4,11H,1H3
InChIKeySCUXXVUXKPGTMN-UHFFFAOYSA-N
MW400.06 g/mol
LogP5.72
Rot. Bonds2

About 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene (PubChem CID 102835931) has the molecular formula C12H7Br2F3S and a molecular weight of 400.06 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
PubChem CID102835931
Molecular FormulaC12H7Br2F3S
Molecular Weight400.06 g/mol
Exact Mass397.86
IUPAC Name3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br
InChIInChI=1S/C12H7Br2F3S/c1-5-7(13)4-10(18-5)11(14)6-2-8(15)12(17)9(16)3-6/h2-4,11H,1H3
InChIKeySCUXXVUXKPGTMN-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.06
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
CID 107981023
3-bromo-5-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-2-methylthiophene
CID 102835742
3-bromo-5-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107965052
3-bromo-5-[bromo-(4-bromo-3-methylphenyl)methyl]-2-methylthiophene
CID 102835790
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
(4-bromo-5-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanamine
CID 102827103
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene (CID 102835931) is 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene is Cc1sc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene?
The InChIKey is SCUXXVUXKPGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2F3S/c1-5-7(13)4-10(18-5)11(14)6-2-8(15)12(17)9(16)3-6/h2-4,11H,1H3.
What are the key properties of 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene has a molecular weight of 400.06 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).