1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one

C18H22F3NO — CID 45180942

IUPAC1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H22F3NO/c1-2-6-17(23)22-12-5-7-14(13-22)10-11-15-8-3-4-9-16(15)18(19,20)21/h2-4,8-9,14H,1,5-7,10-13H2
InChIKeyNHIPRRLWXYOAPU-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.45
Rot. Bonds5

About 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one

1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one (PubChem CID 45180942) has the molecular formula C18H22F3NO and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one
PubChem CID45180942
Molecular FormulaC18H22F3NO
Molecular Weight325.37 g/mol
Exact Mass325.17
IUPAC Name1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H22F3NO/c1-2-6-17(23)22-12-5-7-14(13-22)10-11-15-8-3-4-9-16(15)18(19,20)21/h2-4,8-9,14H,1,5-7,10-13H2
InChIKeyNHIPRRLWXYOAPU-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one (CID 45180942) is 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one?
The InChIKey is NHIPRRLWXYOAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO/c1-2-6-17(23)22-12-5-7-14(13-22)10-11-15-8-3-4-9-16(15)18(19,20)21/h2-4,8-9,14H,1,5-7,10-13H2.
What are the key properties of 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one?
1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one has a molecular weight of 325.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 45180942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).