(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate

C12H17F3O2 — CID 556853

IUPAC(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-10(2)7-4-5-11(3,6-7)8(10)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyHSBRSWBTHKSVLN-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.31
Rot. Bonds1

About (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate (PubChem CID 556853) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
PubChem CID556853
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
SMILESCC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-10(2)7-4-5-11(3,6-7)8(10)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyHSBRSWBTHKSVLN-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate (CID 556853) is (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate is CC12CCC(C1)C(C)(C)C2OC(=O)C(F)(F)F.
What is the InChIKey of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The InChIKey is HSBRSWBTHKSVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-10(2)7-4-5-11(3,6-7)8(10)17-9(16)12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate has a molecular weight of 250.26 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 556853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).