3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one

C18H12Cl2F4OS — CID 150740465

IUPAC3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1scc2c1CCCC2
InChIInChI=1S/C18H12Cl2F4OS/c19-13-5-10(6-14(20)16(13)21)12(18(22,23)24)7-15(25)17-11-4-2-1-3-9(11)8-26-17/h5-8H,1-4H2
InChIKeyJTSVYEVGTSYZOF-UHFFFAOYSA-N
MW423.26 g/mol
LogP6.90
Rot. Bonds3

About 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one

3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one (PubChem CID 150740465) has the molecular formula C18H12Cl2F4OS and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one
PubChem CID150740465
Molecular FormulaC18H12Cl2F4OS
Molecular Weight423.26 g/mol
Exact Mass421.99
IUPAC Name3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1scc2c1CCCC2
InChIInChI=1S/C18H12Cl2F4OS/c19-13-5-10(6-14(20)16(13)21)12(18(22,23)24)7-15(25)17-11-4-2-1-3-9(11)8-26-17/h5-8H,1-4H2
InChIKeyJTSVYEVGTSYZOF-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.26
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one?
The IUPAC name of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one (CID 150740465) is 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one?
The canonical SMILES for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one is O=C(C=C(c1cc(Cl)c(F)c(Cl)c1)C(F)(F)F)c1scc2c1CCCC2.
What is the InChIKey of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one?
The InChIKey is JTSVYEVGTSYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F4OS/c19-13-5-10(6-14(20)16(13)21)12(18(22,23)24)7-15(25)17-11-4-2-1-3-9(11)8-26-17/h5-8H,1-4H2.
What are the key properties of 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one?
3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one has a molecular weight of 423.26 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)but-2-en-1-one is sourced from PubChem (CID 150740465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).