1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one

C12H12ClF3N2O — CID 66545100

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H12ClF3N2O/c13-10-5-8(12(14,15)16)6-17-11(10)7-18-3-1-9(19)2-4-18/h5-6H,1-4,7H2
InChIKeyYVDPSHXJFQEAIE-UHFFFAOYSA-N
MW292.69 g/mol
LogP2.92
Rot. Bonds2

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one (PubChem CID 66545100) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one
PubChem CID66545100
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C12H12ClF3N2O/c13-10-5-8(12(14,15)16)6-17-11(10)7-18-3-1-9(19)2-4-18/h5-6H,1-4,7H2
InChIKeyYVDPSHXJFQEAIE-UHFFFAOYSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one (CID 66545100) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one is O=C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one?
The InChIKey is YVDPSHXJFQEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-10-5-8(12(14,15)16)6-17-11(10)7-18-3-1-9(19)2-4-18/h5-6H,1-4,7H2.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one has a molecular weight of 292.69 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-one is sourced from PubChem (CID 66545100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).