2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one

C13H20F3NO2 — CID 79546778

IUPAC2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)12(19)8-17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-10,12,19H,1-8H2
InChIKeyQOYLDRKZMIIBBN-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.13
Rot. Bonds3

About 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79546778) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79546778
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)12(19)8-17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-10,12,19H,1-8H2
InChIKeyQOYLDRKZMIIBBN-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 79546778) is 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1CC(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is QOYLDRKZMIIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)12(19)8-17-7-3-5-10(17)9-4-1-2-6-11(9)18/h9-10,12,19H,1-8H2.
What are the key properties of 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 279.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79546778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).