2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate

C9H11F3O2 — CID 548727

IUPAC2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyTYDZLCYUJXYSAI-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.28
Rot. Bonds1

About 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate

2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate (PubChem CID 548727) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate
PubChem CID548727
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate
SMILESO=C(OC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyTYDZLCYUJXYSAI-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Norbornyl acetate
CID 101199
Isoborneol, trifluoroacetate (ester)
CID 550211
(+/-)-Exo-2-norbornyl butyrate
CID 10397441
Exo-2-acetoxynorbornane
CID 12594113
(3-Trimethylsilyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 155933750
(r)-Exo-2-norbornyl butyrate
CID 13919347
(r)-(+)-Endo-2-norbornyl acetate
CID 98052897
Trifluoroacetyl-epiisoborneol
CID 564724
exo-Norborneol, heptafluorobutyrate
CID 565355
Trifluoroacetyl-camphenilol
CID 578869
(1S,2R,3R,4R)-2-fluoro-3-(2,2,2-trifluoroethoxy)bicyclo[2.2.1]heptane
CID 10703737
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 12594106

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate (CID 548727) is 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate is O=C(OC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate?
The InChIKey is TYDZLCYUJXYSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate?
2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate has a molecular weight of 208.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 548727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).