(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane

C17H21F5O — CID 90087107

IUPAC(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane
SMILESCC(C)(C)C[C@@H]1CC[C@H](c2ccc(C(F)(F)C(F)(F)F)cc2)O1
InChIInChI=1S/C17H21F5O/c1-15(2,3)10-13-8-9-14(23-13)11-4-6-12(7-5-11)16(18,19)17(20,21)22/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyVIXOPLJBPBQWIY-UONOGXRCSA-N
MW336.34 g/mol
LogP6.00
Rot. Bonds3

About (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane

(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane (PubChem CID 90087107) has the molecular formula C17H21F5O and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane.

Molecular Properties

Compound Name(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane
PubChem CID90087107
Molecular FormulaC17H21F5O
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane
SMILESCC(C)(C)C[C@@H]1CC[C@H](c2ccc(C(F)(F)C(F)(F)F)cc2)O1
InChIInChI=1S/C17H21F5O/c1-15(2,3)10-13-8-9-14(23-13)11-4-6-12(7-5-11)16(18,19)17(20,21)22/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyVIXOPLJBPBQWIY-UONOGXRCSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane?
The IUPAC name of (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane (CID 90087107) is (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane.
What is the SMILES notation for (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane?
The canonical SMILES for (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane is CC(C)(C)C[C@@H]1CC[C@H](c2ccc(C(F)(F)C(F)(F)F)cc2)O1.
What is the InChIKey of (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane?
The InChIKey is VIXOPLJBPBQWIY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21F5O/c1-15(2,3)10-13-8-9-14(23-13)11-4-6-12(7-5-11)16(18,19)17(20,21)22/h4-7,13-14H,8-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane?
(2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane has a molecular weight of 336.34 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(2,2-dimethylpropyl)-5-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]oxolane is sourced from PubChem (CID 90087107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).