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

C17H20F5NO — CID 50964310

IUPAC1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H20F5NO/c18-14-6-5-13(15(19)10-14)4-3-12-2-1-9-23(11-12)16(24)7-8-17(20,21)22/h5-6,10,12H,1-4,7-9,11H2
InChIKeyKMSLAIOOBUWWMZ-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.48
Rot. Bonds5

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

1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 50964310) has the molecular formula C17H20F5NO and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID50964310
Molecular FormulaC17H20F5NO
Molecular Weight349.34 g/mol
Exact Mass349.15
IUPAC Name1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C17H20F5NO/c18-14-6-5-13(15(19)10-14)4-3-12-2-1-9-23(11-12)16(24)7-8-17(20,21)22/h5-6,10,12H,1-4,7-9,11H2
InChIKeyKMSLAIOOBUWWMZ-UHFFFAOYSA-N
XLogP4.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 50964310) is 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is KMSLAIOOBUWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO/c18-14-6-5-13(15(19)10-14)4-3-12-2-1-9-23(11-12)16(24)7-8-17(20,21)22/h5-6,10,12H,1-4,7-9,11H2.
What are the key properties of 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 349.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 50964310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).