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

C12H7BrClF3S — CID 102765037

IUPAC5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)c2ccc(F)c(F)c2F)sc1Cl
InChIInChI=1S/C12H7BrClF3S/c1-5-4-8(18-12(5)14)9(13)6-2-3-7(15)11(17)10(6)16/h2-4,9H,1H3
InChIKeyPFSJXYJYULVVMP-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.61
Rot. Bonds2

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

5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene (PubChem CID 102765037) has the molecular formula C12H7BrClF3S and a molecular weight of 355.61 g/mol. Its IUPAC name is 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
PubChem CID102765037
Molecular FormulaC12H7BrClF3S
Molecular Weight355.61 g/mol
Exact Mass353.91
IUPAC Name5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)c2ccc(F)c(F)c2F)sc1Cl
InChIInChI=1S/C12H7BrClF3S/c1-5-4-8(18-12(5)14)9(13)6-2-3-7(15)11(17)10(6)16/h2-4,9H,1H3
InChIKeyPFSJXYJYULVVMP-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.61
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'}

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Related Compounds

3-bromo-5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chlorothiophene
CID 102836767
5-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764936
5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
CID 79755175
(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methanol
CID 102764444
5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764907
5-[bromo-(4-propan-2-ylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764996
5-[bromo-(5-chlorothiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764894
2-chloro-5-[chloro-(4-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 102764820
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764930
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
(4-bromo-5-chlorothiophen-2-yl)-(2,3,4-trifluorophenyl)methanamine
CID 102828028

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene (CID 102765037) is 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene is Cc1cc(C(Br)c2ccc(F)c(F)c2F)sc1Cl.
What is the InChIKey of 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene?
The InChIKey is PFSJXYJYULVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3S/c1-5-4-8(18-12(5)14)9(13)6-2-3-7(15)11(17)10(6)16/h2-4,9H,1H3.
What are the key properties of 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene?
5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene has a molecular weight of 355.61 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102765037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).