13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene

C18H21F5O3 — CID 59310539

IUPAC13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
SMILESCOC12C(COC(OC)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C18H21F5O3/c1-24-15-11-6-10(13-8-3-4-9(5-8)14(11)13)12(15)7-26-17(25-2,16(15,19)20)18(21,22)23/h3-4,8-14H,5-7H2,1-2H3
InChIKeyVBKIHJNYEVJAPU-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.65
Rot. Bonds2

About 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene

13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene (PubChem CID 59310539) has the molecular formula C18H21F5O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene.

Molecular Properties

Compound Name13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
PubChem CID59310539
Molecular FormulaC18H21F5O3
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
SMILESCOC12C(COC(OC)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C18H21F5O3/c1-24-15-11-6-10(13-8-3-4-9(5-8)14(11)13)12(15)7-26-17(25-2,16(15,19)20)18(21,22)23/h3-4,8-14H,5-7H2,1-2H3
InChIKeyVBKIHJNYEVJAPU-UHFFFAOYSA-N
XLogP3.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The IUPAC name of 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene (CID 59310539) is 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene.
What is the SMILES notation for 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The canonical SMILES for 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene is COC12C(COC(OC)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12.
What is the InChIKey of 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The InChIKey is VBKIHJNYEVJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O3/c1-24-15-11-6-10(13-8-3-4-9(5-8)14(11)13)12(15)7-26-17(25-2,16(15,19)20)18(21,22)23/h3-4,8-14H,5-7H2,1-2H3.
What are the key properties of 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene has a molecular weight of 380.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-12,14-dimethoxy-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene is sourced from PubChem (CID 59310539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).