(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one

C16H19F4NO2 — CID 66767612

IUPAC(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one
SMILESCC(=O)[C@@H](CN1CCC(O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H19F4NO2/c1-10(22)13(9-21-6-4-12(23)5-7-21)11-2-3-14(15(17)8-11)16(18,19)20/h2-3,8,12-13,23H,4-7,9H2,1H3/t13-/m1/s1
InChIKeyASVGIJLVQVCCCX-CYBMUJFWSA-N
MW333.33 g/mol
LogP2.97
Rot. Bonds4

About (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one

(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one (PubChem CID 66767612) has the molecular formula C16H19F4NO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one
PubChem CID66767612
Molecular FormulaC16H19F4NO2
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Name(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one
SMILESCC(=O)[C@@H](CN1CCC(O)CC1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C16H19F4NO2/c1-10(22)13(9-21-6-4-12(23)5-7-21)11-2-3-14(15(17)8-11)16(18,19)20/h2-3,8,12-13,23H,4-7,9H2,1H3/t13-/m1/s1
InChIKeyASVGIJLVQVCCCX-CYBMUJFWSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one?
The IUPAC name of (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one (CID 66767612) is (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one.
What is the SMILES notation for (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one?
The canonical SMILES for (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one is CC(=O)[C@@H](CN1CCC(O)CC1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one?
The InChIKey is ASVGIJLVQVCCCX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F4NO2/c1-10(22)13(9-21-6-4-12(23)5-7-21)11-2-3-14(15(17)8-11)16(18,19)20/h2-3,8,12-13,23H,4-7,9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one?
(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one has a molecular weight of 333.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one is sourced from PubChem (CID 66767612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).