(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C18H25F3O3 — CID 20826510

IUPAC(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1C3CCC(C3)C1O)(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O3/c1-8-9(2)13-6-12(8)7-17(13,18(19,20)21)16(23)24-15-11-4-3-10(5-11)14(15)22/h8-15,22H,3-7H2,1-2H3
InChIKeyBRHSWMJAKFBCSV-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.55
Rot. Bonds2

About (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826510) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826510
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1C3CCC(C3)C1O)(C(F)(F)F)C2
InChIInChI=1S/C18H25F3O3/c1-8-9(2)13-6-12(8)7-17(13,18(19,20)21)16(23)24-15-11-4-3-10(5-11)14(15)22/h8-15,22H,3-7H2,1-2H3
InChIKeyBRHSWMJAKFBCSV-UHFFFAOYSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826510) is (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1C3CCC(C3)C1O)(C(F)(F)F)C2.
What is the InChIKey of (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BRHSWMJAKFBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-8-9(2)13-6-12(8)7-17(13,18(19,20)21)16(23)24-15-11-4-3-10(5-11)14(15)22/h8-15,22H,3-7H2,1-2H3.
What are the key properties of (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
(3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-bicyclo[2.2.1]heptanyl) 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).