2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C13H19F3O3 — CID 20826494

IUPAC2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OCCO)(C(F)(F)F)C2
InChIInChI=1S/C13H19F3O3/c1-7-8(2)10-5-9(7)6-12(10,13(14,15)16)11(18)19-4-3-17/h7-10,17H,3-6H2,1-2H3
InChIKeyKHGFDOSWSNCNSD-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.38
Rot. Bonds3

About 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826494) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826494
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OCCO)(C(F)(F)F)C2
InChIInChI=1S/C13H19F3O3/c1-7-8(2)10-5-9(7)6-12(10,13(14,15)16)11(18)19-4-3-17/h7-10,17H,3-6H2,1-2H3
InChIKeyKHGFDOSWSNCNSD-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826494) is 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OCCO)(C(F)(F)F)C2.
What is the InChIKey of 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KHGFDOSWSNCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-7-8(2)10-5-9(7)6-12(10,13(14,15)16)11(18)19-4-3-17/h7-10,17H,3-6H2,1-2H3.
What are the key properties of 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).