(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone

C16H15F5O — CID 54759919

IUPAC(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
SMILESCC1=C(C(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1
InChIInChI=1S/C16H15F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h4-6H2,1-3H3
InChIKeyCSDQMMRUYMNNTF-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.09
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone

(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone (PubChem CID 54759919) has the molecular formula C16H15F5O and a molecular weight of 318.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
PubChem CID54759919
Molecular FormulaC16H15F5O
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
SMILESCC1=C(C(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1
InChIInChI=1S/C16H15F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h4-6H2,1-3H3
InChIKeyCSDQMMRUYMNNTF-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone (CID 54759919) is (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone is CC1=C(C(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)(C)CCC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone?
The InChIKey is CSDQMMRUYMNNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5O/c1-7-5-4-6-16(2,3)9(7)15(22)8-10(17)12(19)14(21)13(20)11(8)18/h4-6H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone?
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone has a molecular weight of 318.29 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone is sourced from PubChem (CID 54759919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).