(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane

C17H22F4O — CID 90087094

IUPAC(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane
SMILESC[C@@H]([C@@H]1CC[C@H](c2ccc(C(F)(F)F)c(F)c2)O1)C(C)(C)C
InChIInChI=1S/C17H22F4O/c1-10(16(2,3)4)14-7-8-15(22-14)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9-10,14-15H,7-8H2,1-4H3/t10-,14-,15+/m0/s1
InChIKeyXUABZFSKJKJMDY-NZVBXONLSA-N
MW318.35 g/mol
LogP5.75
Rot. Bonds2

About (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane

(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane (PubChem CID 90087094) has the molecular formula C17H22F4O and a molecular weight of 318.35 g/mol. Its IUPAC name is (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane.

Molecular Properties

Compound Name(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane
PubChem CID90087094
Molecular FormulaC17H22F4O
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Name(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane
SMILESC[C@@H]([C@@H]1CC[C@H](c2ccc(C(F)(F)F)c(F)c2)O1)C(C)(C)C
InChIInChI=1S/C17H22F4O/c1-10(16(2,3)4)14-7-8-15(22-14)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9-10,14-15H,7-8H2,1-4H3/t10-,14-,15+/m0/s1
InChIKeyXUABZFSKJKJMDY-NZVBXONLSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane?
The IUPAC name of (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane (CID 90087094) is (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane.
What is the SMILES notation for (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane?
The canonical SMILES for (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane is C[C@@H]([C@@H]1CC[C@H](c2ccc(C(F)(F)F)c(F)c2)O1)C(C)(C)C.
What is the InChIKey of (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane?
The InChIKey is XUABZFSKJKJMDY-NZVBXONLSA-N. The full InChI is InChI=1S/C17H22F4O/c1-10(16(2,3)4)14-7-8-15(22-14)11-5-6-12(13(18)9-11)17(19,20)21/h5-6,9-10,14-15H,7-8H2,1-4H3/t10-,14-,15+/m0/s1.
What are the key properties of (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane?
(2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane has a molecular weight of 318.35 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(2R)-3,3-dimethylbutan-2-yl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]oxolane is sourced from PubChem (CID 90087094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).