[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

C15H23F3O4 — CID 21063641

IUPAC[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-3-14(2,15(16,17)18)13(21)22-12-5-8-4-9(12)11(7-20)10(8)6-19/h8-12,19-20H,3-7H2,1-2H3
InChIKeyIBKCMDKFDQJYBC-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.13
Rot. Bonds5

About [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate

[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063641) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063641
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-3-14(2,15(16,17)18)13(21)22-12-5-8-4-9(12)11(7-20)10(8)6-19/h8-12,19-20H,3-7H2,1-2H3
InChIKeyIBKCMDKFDQJYBC-UHFFFAOYSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21063641) is [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CC2CC1C(CO)C2CO)C(F)(F)F.
What is the InChIKey of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is IBKCMDKFDQJYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-3-14(2,15(16,17)18)13(21)22-12-5-8-4-9(12)11(7-20)10(8)6-19/h8-12,19-20H,3-7H2,1-2H3.
What are the key properties of [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate?
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 324.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).