7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate

C17H17F3O2 — CID 15350744

IUPAC7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2C3C4C5CC6C4C2C2C1C3C5C62)C(F)(F)F
InChIInChI=1S/C17H17F3O2/c18-17(19,20)16(21)22-6-2-5-11-7-3-1-4-8(7)12(5)15-10(4)9(3)14(11)13(6)15/h3-15H,1-2H2
InChIKeyLEGZFBXSRAQHDJ-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.73
Rot. Bonds1

About 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate

7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate (PubChem CID 15350744) has the molecular formula C17H17F3O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate
PubChem CID15350744
Molecular FormulaC17H17F3O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2C3C4C5CC6C4C2C2C1C3C5C62)C(F)(F)F
InChIInChI=1S/C17H17F3O2/c18-17(19,20)16(21)22-6-2-5-11-7-3-1-4-8(7)12(5)15-10(4)9(3)14(11)13(6)15/h3-15H,1-2H2
InChIKeyLEGZFBXSRAQHDJ-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate?
The IUPAC name of 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate (CID 15350744) is 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate?
The canonical SMILES for 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate is O=C(OC1CC2C3C4C5CC6C4C2C2C1C3C5C62)C(F)(F)F.
What is the InChIKey of 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate?
The InChIKey is LEGZFBXSRAQHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2/c18-17(19,20)16(21)22-6-2-5-11-7-3-1-4-8(7)12(5)15-10(4)9(3)14(11)13(6)15/h3-15H,1-2H2.
What are the key properties of 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate?
7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate has a molecular weight of 310.32 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptacyclo[7.6.0.02,6.03,14.04,12.05,10.011,15]pentadecanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 15350744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).