2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one

C12H12F3NO — CID 62816093

IUPAC2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one
SMILESCC1CC(=O)CCN1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3NO/c1-7-4-8(17)2-3-16(7)12-6-10(14)9(13)5-11(12)15/h5-7H,2-4H2,1H3
InChIKeyNNFWOZSCWCSPPH-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.66
Rot. Bonds1

About 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one

2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one (PubChem CID 62816093) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one.

Molecular Properties

Compound Name2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one
PubChem CID62816093
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one
SMILESCC1CC(=O)CCN1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H12F3NO/c1-7-4-8(17)2-3-16(7)12-6-10(14)9(13)5-11(12)15/h5-7H,2-4H2,1H3
InChIKeyNNFWOZSCWCSPPH-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one?
The IUPAC name of 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one (CID 62816093) is 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one.
What is the SMILES notation for 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one?
The canonical SMILES for 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one is CC1CC(=O)CCN1c1cc(F)c(F)cc1F.
What is the InChIKey of 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one?
The InChIKey is NNFWOZSCWCSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-7-4-8(17)2-3-16(7)12-6-10(14)9(13)5-11(12)15/h5-7H,2-4H2,1H3.
What are the key properties of 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one?
2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one has a molecular weight of 243.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,4,5-trifluorophenyl)piperidin-4-one is sourced from PubChem (CID 62816093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).