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

C18H23F2NO — CID 45226907

IUPAC1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2NO/c1-2-3-6-18(22)21-11-4-5-15(13-21)8-7-14-9-10-16(19)17(20)12-14/h2,9-10,12,15H,1,3-8,11,13H2
InChIKeyZOANHSMOIIIYEZ-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.10
Rot. Bonds6

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

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 45226907) has the molecular formula C18H23F2NO and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
PubChem CID45226907
Molecular FormulaC18H23F2NO
Molecular Weight307.38 g/mol
Exact Mass307.17
IUPAC Name1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H23F2NO/c1-2-3-6-18(22)21-11-4-5-15(13-21)8-7-14-9-10-16(19)17(20)12-14/h2,9-10,12,15H,1,3-8,11,13H2
InChIKeyZOANHSMOIIIYEZ-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 42455323
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 45230163
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
3-[(3R)-1-pent-4-enoylpiperidin-3-yl]propanoic acid
CID 94547371
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one (CID 45226907) is 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is ZOANHSMOIIIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO/c1-2-3-6-18(22)21-11-4-5-15(13-21)8-7-14-9-10-16(19)17(20)12-14/h2,9-10,12,15H,1,3-8,11,13H2.
What are the key properties of 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 307.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 45226907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).