(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate

C15H15F3O2 — CID 91257397

IUPAC(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
SMILES[2H]C1C2CCC(C2)C1(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H15F3O2/c16-15(17,18)13(19)20-14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2/i9D
InChIKeyAWSSRJPKNJOPJW-QOWOAITPSA-N
MW285.28 g/mol
LogP3.81
Rot. Bonds2

About (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate

(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate (PubChem CID 91257397) has the molecular formula C15H15F3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
PubChem CID91257397
Molecular FormulaC15H15F3O2
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
SMILES[2H]C1C2CCC(C2)C1(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H15F3O2/c16-15(17,18)13(19)20-14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2/i9D
InChIKeyAWSSRJPKNJOPJW-QOWOAITPSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-Phenyl-1-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 91486784
6-[4-(Trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one
CID 135067456
[7-[3,5-Bis(trifluoromethyl)phenyl]-7-bicyclo[2.2.1]heptanyl] acetate
CID 301025
9-Hydroxyfluorene, trifluoroacetate ester
CID 91724220
(2-Phenyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57644315
(1-Ethyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
CID 59330968
(1-methyl-3,4-dihydro-2H-naphthalen-1-yl) 2-(trifluoromethyl)prop-2-enoate
CID 59331020
(1-Methyl-2,3-dihydroinden-1-yl) 2-(trifluoromethyl)prop-2-enoate
CID 59331070
[1-(2-Bicyclo[2.2.1]heptanyl)-4-fluoro-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
CID 89475111
[1-Methyl-7-(trifluoromethyl)-2,3-dihydroinden-1-yl] 2-methylprop-2-enoate
CID 89475123
[1-(2-bicyclo[2.2.1]heptanyl)-7-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
CID 89475174
[1-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl] 2-methylprop-2-enoate
CID 89475175

Frequently Asked Questions

What is the IUPAC name of (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate (CID 91257397) is (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate is [2H]C1C2CCC(C2)C1(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
The InChIKey is AWSSRJPKNJOPJW-QOWOAITPSA-N. The full InChI is InChI=1S/C15H15F3O2/c16-15(17,18)13(19)20-14(11-4-2-1-3-5-11)9-10-6-7-12(14)8-10/h1-5,10,12H,6-9H2/i9D.
What are the key properties of (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate?
(3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate has a molecular weight of 285.28 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).