1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one

C18H10Cl3F3O2S — CID 86693746

IUPAC1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
SMILESO=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C18H10Cl3F3O2S/c19-10-4-9(5-11(20)6-10)17(26,18(22,23)24)8-14(25)16-7-12-13(21)2-1-3-15(12)27-16/h1-7,26H,8H2
InChIKeyMMQWAMPHAANGQX-UHFFFAOYSA-N
MW453.70 g/mol
LogP6.88
Rot. Bonds4

About 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one

1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one (PubChem CID 86693746) has the molecular formula C18H10Cl3F3O2S and a molecular weight of 453.70 g/mol. Its IUPAC name is 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
PubChem CID86693746
Molecular FormulaC18H10Cl3F3O2S
Molecular Weight453.70 g/mol
Exact Mass451.94
IUPAC Name1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
SMILESO=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C18H10Cl3F3O2S/c19-10-4-9(5-11(20)6-10)17(26,18(22,23)24)8-14(25)16-7-12-13(21)2-1-3-15(12)27-16/h1-7,26H,8H2
InChIKeyMMQWAMPHAANGQX-UHFFFAOYSA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The IUPAC name of 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one (CID 86693746) is 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one.
What is the SMILES notation for 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The canonical SMILES for 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one is O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1cc2c(Cl)cccc2s1.
What is the InChIKey of 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
The InChIKey is MMQWAMPHAANGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3O2S/c19-10-4-9(5-11(20)6-10)17(26,18(22,23)24)8-14(25)16-7-12-13(21)2-1-3-15(12)27-16/h1-7,26H,8H2.
What are the key properties of 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one?
1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one has a molecular weight of 453.70 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one is sourced from PubChem (CID 86693746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).