1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one

C17H19F5O — CID 58534848

IUPAC1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
SMILESCC1CCCC(CC(=O)Cc2c(F)c(F)c(F)c(F)c2F)C1C
InChIInChI=1S/C17H19F5O/c1-8-4-3-5-10(9(8)2)6-11(23)7-12-13(18)15(20)17(22)16(21)14(12)19/h8-10H,3-7H2,1-2H3
InChIKeyXDIFYOSTCALNTK-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.96
Rot. Bonds4

About 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one

1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one (PubChem CID 58534848) has the molecular formula C17H19F5O and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
PubChem CID58534848
Molecular FormulaC17H19F5O
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
SMILESCC1CCCC(CC(=O)Cc2c(F)c(F)c(F)c(F)c2F)C1C
InChIInChI=1S/C17H19F5O/c1-8-4-3-5-10(9(8)2)6-11(23)7-12-13(18)15(20)17(22)16(21)14(12)19/h8-10H,3-7H2,1-2H3
InChIKeyXDIFYOSTCALNTK-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.96
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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Related Compounds

1-(Pentafluorophenyl)propan-2-one
CID 13621309
2-(3,4,5-Trifluorophenyl)cyclohexan-1-one
CID 20096768
1,1-Bis(4-fluorophenyl)acetone
CID 15571171
4-(2,3,4,5,6-Pentafluorophenyl)butan-2-one
CID 20215161
2-(3,5-Bis-trifluoromethyl-phenyl)-cyclohexanone
CID 58820538
1,3-Bis(2,3,4,5,6-pentafluorophenyl)propan-2-one
CID 21730826
2,3,4-Tritert-butyl-5-(2,3,4,5,6-pentafluorophenyl)cyclopenta-2,4-dien-1-one
CID 13430724
Acetyl-bis(pentafluoro-benzoyl)methane
CID 129803234
1-(2,3,4,5,6-Pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 139125190
(2S,5S,7R)-2,4,5,7-tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)tricyclo[3.3.1.02,7]non-3-en-6-one
CID 139183763
1-Cyclohexyl-2,2-difluoro-2-(4-methyl-3-(trifluoromethyl)phenyl)ethanone
CID 145722543
cis-(2R,3R)-3-butyl-6-methyl-2-phenylcyclohexan-1-one
CID 132596256

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The IUPAC name of 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one (CID 58534848) is 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one.
What is the SMILES notation for 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The canonical SMILES for 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one is CC1CCCC(CC(=O)Cc2c(F)c(F)c(F)c(F)c2F)C1C.
What is the InChIKey of 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
The InChIKey is XDIFYOSTCALNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O/c1-8-4-3-5-10(9(8)2)6-11(23)7-12-13(18)15(20)17(22)16(21)14(12)19/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one?
1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one has a molecular weight of 334.33 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one is sourced from PubChem (CID 58534848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).