(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one

C16H19F2NO3 — CID 59305225

IUPAC(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](O)CO)CC1
InChIInChI=1S/C16H19F2NO3/c17-13-7-11(8-14(18)9-13)1-2-16(22)19-5-3-12(4-6-19)15(21)10-20/h1-2,7-9,12,15,20-21H,3-6,10H2/b2-1+/t15-/m0/s1
InChIKeyIMDAIGYHVVYNIM-YLSAJCSVSA-N
MW311.33 g/mol
LogP1.57
Rot. Bonds4

About (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305225) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID59305225
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](O)CO)CC1
InChIInChI=1S/C16H19F2NO3/c17-13-7-11(8-14(18)9-13)1-2-16(22)19-5-3-12(4-6-19)15(21)10-20/h1-2,7-9,12,15,20-21H,3-6,10H2/b2-1+/t15-/m0/s1
InChIKeyIMDAIGYHVVYNIM-YLSAJCSVSA-N
XLogP1.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one (CID 59305225) is (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](O)CO)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is IMDAIGYHVVYNIM-YLSAJCSVSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-13-7-11(8-14(18)9-13)1-2-16(22)19-5-3-12(4-6-19)15(21)10-20/h1-2,7-9,12,15,20-21H,3-6,10H2/b2-1+/t15-/m0/s1.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 311.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59305225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).