1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone

C15H17ClF3NO — CID 67532441

IUPAC1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN1CCC(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-2-20-8-6-10(7-9-20)11-4-3-5-12(13(11)16)14(21)15(17,18)19/h3-5,10H,2,6-9H2,1H3
InChIKeyNDEIIODYYCFNOM-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.28
Rot. Bonds3

About 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone

1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 67532441) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
PubChem CID67532441
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
SMILESCCN1CCC(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C15H17ClF3NO/c1-2-20-8-6-10(7-9-20)11-4-3-5-12(13(11)16)14(21)15(17,18)19/h3-5,10H,2,6-9H2,1H3
InChIKeyNDEIIODYYCFNOM-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone (CID 67532441) is 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone is CCN1CCC(c2cccc(C(=O)C(F)(F)F)c2Cl)CC1.
What is the InChIKey of 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is NDEIIODYYCFNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-2-20-8-6-10(7-9-20)11-4-3-5-12(13(11)16)14(21)15(17,18)19/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone?
1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 319.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 67532441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).