3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

C18H24F3NO2 — CID 45172306

IUPAC3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO2/c1-24-12-10-17(23)22-11-4-5-14(13-22)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyCBWAHLJHKDBRPA-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.91
Rot. Bonds6

About 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one

3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (PubChem CID 45172306) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
PubChem CID45172306
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C18H24F3NO2/c1-24-12-10-17(23)22-11-4-5-14(13-22)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-13H2,1H3
InChIKeyCBWAHLJHKDBRPA-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one (CID 45172306) is 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is COCCC(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
The InChIKey is CBWAHLJHKDBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-24-12-10-17(23)22-11-4-5-14(13-22)8-9-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-13H2,1H3.
What are the key properties of 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one?
3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one has a molecular weight of 343.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45172306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).