1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one

C19H25F2NO2 — CID 122152363

IUPAC1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
SMILESC=CC(C)(CC)C(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NO2/c1-4-19(3,5-2)18(24)22-10-8-13(9-11-22)17(23)15-12-14(20)6-7-16(15)21/h4,6-7,12-13,17,23H,1,5,8-11H2,2-3H3
InChIKeyVGKQXXPPKUVORC-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one

1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one (PubChem CID 122152363) has the molecular formula C19H25F2NO2 and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
PubChem CID122152363
Molecular FormulaC19H25F2NO2
Molecular Weight337.41 g/mol
Exact Mass337.19
IUPAC Name1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one
SMILESC=CC(C)(CC)C(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NO2/c1-4-19(3,5-2)18(24)22-10-8-13(9-11-22)17(23)15-12-14(20)6-7-16(15)21/h4,6-7,12-13,17,23H,1,5,8-11H2,2-3H3
InChIKeyVGKQXXPPKUVORC-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
cycloheptyl-(2,5-difluorophenyl)methanol
CID 55091243
(R)-cycloheptyl-(2,5-difluorophenyl)methanol
CID 94502433
(1-tert-butylpiperidin-4-yl)-(2,4-difluorophenyl)methanol
CID 118309422
2-(2,5-difluorophenyl)-2-(1-methylpiperidin-4-yl)acetic acid
CID 116825073
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
2-cyclopentyl-1-(2,5-difluorophenyl)ethanol
CID 61101489
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
azetidin-3-yl-(2,5-difluorophenyl)methanol
CID 130510268
1-(2,5-difluorophenyl)prop-2-en-1-ol
CID 58950540
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The IUPAC name of 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one (CID 122152363) is 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one.
What is the SMILES notation for 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The canonical SMILES for 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one is C=CC(C)(CC)C(=O)N1CCC(C(O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
The InChIKey is VGKQXXPPKUVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO2/c1-4-19(3,5-2)18(24)22-10-8-13(9-11-22)17(23)15-12-14(20)6-7-16(15)21/h4,6-7,12-13,17,23H,1,5,8-11H2,2-3H3.
What are the key properties of 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one?
1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one has a molecular weight of 337.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethyl-2-methylbut-3-en-1-one is sourced from PubChem (CID 122152363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).