1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone

C13H14ClF3N2O — CID 63846336

IUPAC1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O/c1-8(20)9-3-2-4-19(7-9)12-11(14)5-10(6-18-12)13(15,16)17/h5-6,9H,2-4,7H2,1H3
InChIKeyNWLBDPCYENWLHM-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.56
Rot. Bonds2

About 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone

1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone (PubChem CID 63846336) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone
PubChem CID63846336
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O/c1-8(20)9-3-2-4-19(7-9)12-11(14)5-10(6-18-12)13(15,16)17/h5-6,9H,2-4,7H2,1H3
InChIKeyNWLBDPCYENWLHM-UHFFFAOYSA-N
XLogP3.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone (CID 63846336) is 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone is CC(=O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone?
The InChIKey is NWLBDPCYENWLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c1-8(20)9-3-2-4-19(7-9)12-11(14)5-10(6-18-12)13(15,16)17/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone?
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone has a molecular weight of 306.72 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 63846336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).