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

C17H21F5O2 — CID 71263581

IUPAC1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(F)(F)C(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H21F5O2/c1-16(18,19)15(17(20,21)22)24-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13,15H,2-6H2,1H3
InChIKeyPTQYDGAQKOQLBA-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.43
Rot. Bonds3

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

1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 71263581) has the molecular formula C17H21F5O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID71263581
Molecular FormulaC17H21F5O2
Molecular Weight352.34 g/mol
Exact Mass352.15
IUPAC Name1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(F)(F)C(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C17H21F5O2/c1-16(18,19)15(17(20,21)22)24-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13,15H,2-6H2,1H3
InChIKeyPTQYDGAQKOQLBA-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.43
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-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 71263581) is 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(F)(F)C(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is PTQYDGAQKOQLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O2/c1-16(18,19)15(17(20,21)22)24-14(23)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h7-13,15H,2-6H2,1H3.
What are the key properties of 1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1,1,1,3,3-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 4.43, 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-pentafluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 71263581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).