[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate

C10H11F5O2 — CID 21053476

IUPAC[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1(C(F)(F)F)C2CCC(C2)C1(F)F
InChIInChI=1S/C10H11F5O2/c1-5(16)17-8(10(13,14)15)6-2-3-7(4-6)9(8,11)12/h6-7H,2-4H2,1H3
InChIKeyVNJXRLBVSKSNDW-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.92
Rot. Bonds1

About [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate

[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 21053476) has the molecular formula C10H11F5O2 and a molecular weight of 258.19 g/mol. Its IUPAC name is [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID21053476
Molecular FormulaC10H11F5O2
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1(C(F)(F)F)C2CCC(C2)C1(F)F
InChIInChI=1S/C10H11F5O2/c1-5(16)17-8(10(13,14)15)6-2-3-7(4-6)9(8,11)12/h6-7H,2-4H2,1H3
InChIKeyVNJXRLBVSKSNDW-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate (CID 21053476) is [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)OC1(C(F)(F)F)C2CCC(C2)C1(F)F.
What is the InChIKey of [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is VNJXRLBVSKSNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O2/c1-5(16)17-8(10(13,14)15)6-2-3-7(4-6)9(8,11)12/h6-7H,2-4H2,1H3.
What are the key properties of [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
[3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 258.19 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 21053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).