(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene

C15H7ClF6OS — CID 166980936

IUPAC(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
SMILESFc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)SC(F)(F)[C@H]3F)c1
InChIInChI=1S/C15H7ClF6OS/c16-6-3-7(17)5-8(4-6)23-10-2-1-9-12(11(10)14(19)20)24-15(21,22)13(9)18/h1-5,13-14H/t13-/m0/s1
InChIKeyPUCNXDAJDRLTDU-ZDUSSCGKSA-N
MW384.73 g/mol
LogP6.92
Rot. Bonds3

About (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene

(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene (PubChem CID 166980936) has the molecular formula C15H7ClF6OS and a molecular weight of 384.73 g/mol. Its IUPAC name is (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene.

Molecular Properties

Compound Name(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
PubChem CID166980936
Molecular FormulaC15H7ClF6OS
Molecular Weight384.73 g/mol
Exact Mass383.98
IUPAC Name(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
SMILESFc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)SC(F)(F)[C@H]3F)c1
InChIInChI=1S/C15H7ClF6OS/c16-6-3-7(17)5-8(4-6)23-10-2-1-9-12(11(10)14(19)20)24-15(21,22)13(9)18/h1-5,13-14H/t13-/m0/s1
InChIKeyPUCNXDAJDRLTDU-ZDUSSCGKSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2-difluoro-3H-1-benzothiophene
CID 150192918
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
CID 138668365
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 145060308

Frequently Asked Questions

What is the IUPAC name of (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene?
The IUPAC name of (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene (CID 166980936) is (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene.
What is the SMILES notation for (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene?
The canonical SMILES for (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene is Fc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)SC(F)(F)[C@H]3F)c1.
What is the InChIKey of (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene?
The InChIKey is PUCNXDAJDRLTDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H7ClF6OS/c16-6-3-7(17)5-8(4-6)23-10-2-1-9-12(11(10)14(19)20)24-15(21,22)13(9)18/h1-5,13-14H/t13-/m0/s1.
What are the key properties of (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene?
(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene has a molecular weight of 384.73 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene is sourced from PubChem (CID 166980936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).