3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one

C12H10F5NO — CID 115564597

IUPAC3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one
SMILESCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCC1=O
InChIInChI=1S/C12H10F5NO/c1-5-4-18(3-2-6(5)19)12-10(16)8(14)7(13)9(15)11(12)17/h5H,2-4H2,1H3
InChIKeyKYVHIZRMJKUKLQ-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.80
Rot. Bonds1

About 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one

3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one (PubChem CID 115564597) has the molecular formula C12H10F5NO and a molecular weight of 279.21 g/mol. Its IUPAC name is 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one
PubChem CID115564597
Molecular FormulaC12H10F5NO
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one
SMILESCC1CN(c2c(F)c(F)c(F)c(F)c2F)CCC1=O
InChIInChI=1S/C12H10F5NO/c1-5-4-18(3-2-6(5)19)12-10(16)8(14)7(13)9(15)11(12)17/h5H,2-4H2,1H3
InChIKeyKYVHIZRMJKUKLQ-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one?
The IUPAC name of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one (CID 115564597) is 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one.
What is the SMILES notation for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one?
The canonical SMILES for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one is CC1CN(c2c(F)c(F)c(F)c(F)c2F)CCC1=O.
What is the InChIKey of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one?
The InChIKey is KYVHIZRMJKUKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO/c1-5-4-18(3-2-6(5)19)12-10(16)8(14)7(13)9(15)11(12)17/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one?
3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one has a molecular weight of 279.21 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-one is sourced from PubChem (CID 115564597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).