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

C16H21F3O2 — CID 118258849

IUPAC1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-7(16(17,18)19)21-15(20)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3
InChIKeyODHSPESDHAPSTF-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.80
Rot. Bonds2

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

1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 118258849) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID118258849
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-7(16(17,18)19)21-15(20)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3
InChIKeyODHSPESDHAPSTF-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.80
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-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 118258849) is 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(OC(=O)C1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is ODHSPESDHAPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-7(16(17,18)19)21-15(20)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h7-14H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 302.34 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 118258849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).