1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one

C10H9F5O2 — CID 21018004

IUPAC1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C10H9F5O2/c11-9(12,7(16)10(13,14)15)8(17)4-5-1-2-6(8)3-5/h1-2,5-6,17H,3-4H2
InChIKeyZTCXSNUQGNUPOS-UHFFFAOYSA-N
MW256.17 g/mol
LogP2.08
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one

1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one (PubChem CID 21018004) has the molecular formula C10H9F5O2 and a molecular weight of 256.17 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one
PubChem CID21018004
Molecular FormulaC10H9F5O2
Molecular Weight256.17 g/mol
Exact Mass256.05
IUPAC Name1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C10H9F5O2/c11-9(12,7(16)10(13,14)15)8(17)4-5-1-2-6(8)3-5/h1-2,5-6,17H,3-4H2
InChIKeyZTCXSNUQGNUPOS-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one (CID 21018004) is 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one is O=C(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one?
The InChIKey is ZTCXSNUQGNUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5O2/c11-9(12,7(16)10(13,14)15)8(17)4-5-1-2-6(8)3-5/h1-2,5-6,17H,3-4H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one?
1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one has a molecular weight of 256.17 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-one is sourced from PubChem (CID 21018004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).