2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C14H19F3O4 — CID 118952315

IUPAC2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(F)(F)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C14H19F3O4/c1-11(2)12(3)5-6-14(11,21-9(12)18)10(19)20-7-8(15)13(4,16)17/h8H,5-7H2,1-4H3
InChIKeyNXVGDRGGSFQSSE-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.64
Rot. Bonds4

About 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 118952315) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID118952315
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(F)(F)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C14H19F3O4/c1-11(2)12(3)5-6-14(11,21-9(12)18)10(19)20-7-8(15)13(4,16)17/h8H,5-7H2,1-4H3
InChIKeyNXVGDRGGSFQSSE-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 118952315) is 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(F)(F)C(F)COC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NXVGDRGGSFQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-11(2)12(3)5-6-14(11,21-9(12)18)10(19)20-7-8(15)13(4,16)17/h8H,5-7H2,1-4H3.
What are the key properties of 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluorobutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 118952315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).