4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol

C12H17F6NO2 — CID 91645935

IUPAC4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol
SMILESOC1(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C12H17F6NO2/c13-11(14,15)10(12(16,17)18)1-4-19(8-10)7-9(20)2-5-21-6-3-9/h20H,1-8H2
InChIKeyKCXFKIXCXXIBDV-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.34
Rot. Bonds2

About 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol

4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol (PubChem CID 91645935) has the molecular formula C12H17F6NO2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol
PubChem CID91645935
Molecular FormulaC12H17F6NO2
Molecular Weight321.26 g/mol
Exact Mass321.12
IUPAC Name4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol
SMILESOC1(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)CCOCC1
InChIInChI=1S/C12H17F6NO2/c13-11(14,15)10(12(16,17)18)1-4-19(8-10)7-9(20)2-5-21-6-3-9/h20H,1-8H2
InChIKeyKCXFKIXCXXIBDV-UHFFFAOYSA-N
XLogP2.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol (CID 91645935) is 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol is OC1(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)CCOCC1.
What is the InChIKey of 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol?
The InChIKey is KCXFKIXCXXIBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO2/c13-11(14,15)10(12(16,17)18)1-4-19(8-10)7-9(20)2-5-21-6-3-9/h20H,1-8H2.
What are the key properties of 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol?
4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol has a molecular weight of 321.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 91645935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).