2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one

C18H26FNO2 — CID 111434247

IUPAC2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO2/c1-3-13(4-2)18(22)20-11-9-15(10-12-20)17(21)14-5-7-16(19)8-6-14/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3
InChIKeyCIMLKDYITGVQAU-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.53
Rot. Bonds5

About 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one

2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one (PubChem CID 111434247) has the molecular formula C18H26FNO2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
PubChem CID111434247
Molecular FormulaC18H26FNO2
Molecular Weight307.41 g/mol
Exact Mass307.19
IUPAC Name2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H26FNO2/c1-3-13(4-2)18(22)20-11-9-15(10-12-20)17(21)14-5-7-16(19)8-6-14/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3
InChIKeyCIMLKDYITGVQAU-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butanoic acid
CID 129401525
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 111109463
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
CID 111109413
N-ethyl-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-oxobutanamide
CID 111434257
N-(dicyclopropylmethyl)-4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxamide
CID 111109553
7-bicyclo[4.1.0]heptanyl-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111520537
N,N-diethyl-2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109173
(2-ethyl-5-methylpyrazol-3-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109380
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 111109219
[4-(aminomethyl)phenyl]-[4-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 125154336

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one (CID 111434247) is 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
The InChIKey is CIMLKDYITGVQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2/c1-3-13(4-2)18(22)20-11-9-15(10-12-20)17(21)14-5-7-16(19)8-6-14/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one?
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one has a molecular weight of 307.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 111434247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).