[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C19H25F3O4 — CID 58766569

IUPAC[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OC(CC1CC3CCC1C3)C(F)(F)F)OC2=O
InChIInChI=1S/C19H25F3O4/c1-17(2)13-5-6-18(17,26-15(13)23)16(24)25-14(19(20,21)22)9-12-8-10-3-4-11(12)7-10/h10-14H,3-9H2,1-2H3
InChIKeyVETOWFJANOMFMC-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.02
Rot. Bonds4

About [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 58766569) has the molecular formula C19H25F3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID58766569
Molecular FormulaC19H25F3O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OC(CC1CC3CCC1C3)C(F)(F)F)OC2=O
InChIInChI=1S/C19H25F3O4/c1-17(2)13-5-6-18(17,26-15(13)23)16(24)25-14(19(20,21)22)9-12-8-10-3-4-11(12)7-10/h10-14H,3-9H2,1-2H3
InChIKeyVETOWFJANOMFMC-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 58766569) is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)OC(CC1CC3CCC1C3)C(F)(F)F)OC2=O.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is VETOWFJANOMFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O4/c1-17(2)13-5-6-18(17,26-15(13)23)16(24)25-14(19(20,21)22)9-12-8-10-3-4-11(12)7-10/h10-14H,3-9H2,1-2H3.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 58766569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).