15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene

C21H8F6O — CID 139248169

IUPAC15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene
SMILESFc1c(F)c(F)c2c3c(c(F)c(F)c2c1F)COc1ccc2ccccc2c1-3
InChIInChI=1S/C21H8F6O/c22-16-10-7-28-11-6-5-8-3-1-2-4-9(8)12(11)13(10)14-15(18(16)24)19(25)21(27)20(26)17(14)23/h1-6H,7H2
InChIKeyVPLHPLDBNAHFGP-UHFFFAOYSA-N
MW390.28 g/mol
LogP6.39
Rot. Bonds

About 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene

15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene (PubChem CID 139248169) has the molecular formula C21H8F6O and a molecular weight of 390.28 g/mol. Its IUPAC name is 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene.

Molecular Properties

Compound Name15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene
PubChem CID139248169
Molecular FormulaC21H8F6O
Molecular Weight390.28 g/mol
Exact Mass390.05
IUPAC Name15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene
SMILESFc1c(F)c(F)c2c3c(c(F)c(F)c2c1F)COc1ccc2ccccc2c1-3
InChIInChI=1S/C21H8F6O/c22-16-10-7-28-11-6-5-8-3-1-2-4-9(8)12(11)13(10)14-15(18(16)24)19(25)21(27)20(26)17(14)23/h1-6H,7H2
InChIKeyVPLHPLDBNAHFGP-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.28
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene?
The IUPAC name of 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene (CID 139248169) is 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene.
What is the SMILES notation for 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene?
The canonical SMILES for 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene is Fc1c(F)c(F)c2c3c(c(F)c(F)c2c1F)COc1ccc2ccccc2c1-3.
What is the InChIKey of 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene?
The InChIKey is VPLHPLDBNAHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F6O/c22-16-10-7-28-11-6-5-8-3-1-2-4-9(8)12(11)13(10)14-15(18(16)24)19(25)21(27)20(26)17(14)23/h1-6H,7H2.
What are the key properties of 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene?
15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene has a molecular weight of 390.28 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,18,19,20,21-hexafluoro-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17(22),18,20-decaene is sourced from PubChem (CID 139248169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).