1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C16H19F5O2 — CID 58436103

IUPAC1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESO=C(OC(C(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H19F5O2/c17-14(18)13(16(19,20)21)23-15(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-14H,1-5H2
InChIKeyDGGFGGXKHNAJKL-UHFFFAOYSA-N
MW338.32 g/mol
LogP4.04
Rot. Bonds3

About 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58436103) has the molecular formula C16H19F5O2 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58436103
Molecular FormulaC16H19F5O2
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESO=C(OC(C(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H19F5O2/c17-14(18)13(16(19,20)21)23-15(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-14H,1-5H2
InChIKeyDGGFGGXKHNAJKL-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58436103) is 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is O=C(OC(C(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is DGGFGGXKHNAJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O2/c17-14(18)13(16(19,20)21)23-15(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-14H,1-5H2.
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58436103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).