3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran

C27H22F6OS — CID 87631930

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran
SMILESCCCc1oc2ccccc2c1C1=C(c2c(CCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H22F6OS/c1-3-9-18-21(15-11-5-7-13-17(15)34-18)23-24(26(30,31)27(32,33)25(23,28)29)22-16-12-6-8-14-19(16)35-20(22)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyINGDIPBWSMSXIB-UHFFFAOYSA-N
MW508.53 g/mol
LogP9.38
Rot. Bonds6

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran

3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran (PubChem CID 87631930) has the molecular formula C27H22F6OS and a molecular weight of 508.53 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran
PubChem CID87631930
Molecular FormulaC27H22F6OS
Molecular Weight508.53 g/mol
Exact Mass508.13
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran
SMILESCCCc1oc2ccccc2c1C1=C(c2c(CCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C27H22F6OS/c1-3-9-18-21(15-11-5-7-13-17(15)34-18)23-24(26(30,31)27(32,33)25(23,28)29)22-16-12-6-8-14-19(16)35-20(22)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyINGDIPBWSMSXIB-UHFFFAOYSA-N
XLogP9.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran (CID 87631930) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran is CCCc1oc2ccccc2c1C1=C(c2c(CCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran?
The InChIKey is INGDIPBWSMSXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6OS/c1-3-9-18-21(15-11-5-7-13-17(15)34-18)23-24(26(30,31)27(32,33)25(23,28)29)22-16-12-6-8-14-19(16)35-20(22)10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran?
3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran has a molecular weight of 508.53 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-propyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-propyl-1-benzofuran is sourced from PubChem (CID 87631930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).