(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol

C18H24FNO5 — CID 54586956

IUPAC(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol
SMILESCCN1CCC(C(O)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20FNO.C4H4O4/c1-2-16-9-7-12(8-10-16)14(17)11-3-5-13(15)6-4-11;5-3(6)1-2-4(7)8/h3-6,12,14,17H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRQTUSKLUQDSXOA-BTJKTKAUSA-N
MW353.39 g/mol
LogP2.30
Rot. Bonds5

About (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol

(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol (PubChem CID 54586956) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol
PubChem CID54586956
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol
SMILESCCN1CCC(C(O)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H20FNO.C4H4O4/c1-2-16-9-7-12(8-10-16)14(17)11-3-5-13(15)6-4-11;5-3(6)1-2-4(7)8/h3-6,12,14,17H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRQTUSKLUQDSXOA-BTJKTKAUSA-N
XLogP2.30
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]-phenylmethanol
CID 44363475
(4-Fluoro-phenyl)-(1-phenethyl-piperidin-4-yl)-methanol
CID 10245066
(4-Fluoro-phenyl)-[1-(4-phenyl-butyl)-piperidin-4-yl]-methanol
CID 15212884
2-[1-(2-Cyclopropyl-ethyl)-piperidin-4-yl]-1-(4-fluoro-phenyl)-ethanol
CID 9971541
(4-Fluoro-phenyl)-{1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-4-yl}-methanol
CID 10042333
(Z)-but-2-enedioic acid;4-[(4-fluorophenyl)methoxymethyl]-1-(2-phenylethyl)piperidine
CID 44357650
1-(4-Fluorophenyl)-2-[1-(2-phenylethyl)piperidin-4-yl]ethanol;hydrate
CID 44358061
Tolperisone impurity 12
CID 85861296
(Z)-but-2-enedioic acid;1-phenyl-4-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 5357353
4-(4-Benzylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-ol
CID 9798088
1-(4-Fluorophenyl)-3-(piperidin-1-yl)propan-1-ol
CID 214245
1-Piperidinepropanol, alpha-(p-fluorophenyl)-beta-methyl-, hydrochloride
CID 214248

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol?
The IUPAC name of (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol (CID 54586956) is (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol?
The canonical SMILES for (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol is CCN1CCC(C(O)c2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol?
The InChIKey is RQTUSKLUQDSXOA-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H20FNO.C4H4O4/c1-2-16-9-7-12(8-10-16)14(17)11-3-5-13(15)6-4-11;5-3(6)1-2-4(7)8/h3-6,12,14,17H,2,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol?
(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol has a molecular weight of 353.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol is sourced from PubChem (CID 54586956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).