1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone

C20H27F3O — CID 139125190

IUPAC1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1c(C)c(C)c(C(=O)C[C@H]2CC[C@@H](C(F)(F)F)CC2)c(C)c1C
InChIInChI=1S/C20H27F3O/c1-11-12(2)14(4)19(15(5)13(11)3)18(24)10-16-6-8-17(9-7-16)20(21,22)23/h16-17H,6-10H2,1-5H3/t16-,17+
InChIKeyADNGKXLEYLMYQA-CALCHBBNSA-N
MW340.43 g/mol
LogP6.17
Rot. Bonds3

About 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone

1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 139125190) has the molecular formula C20H27F3O and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID139125190
Molecular FormulaC20H27F3O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1c(C)c(C)c(C(=O)C[C@H]2CC[C@@H](C(F)(F)F)CC2)c(C)c1C
InChIInChI=1S/C20H27F3O/c1-11-12(2)14(4)19(15(5)13(11)3)18(24)10-16-6-8-17(9-7-16)20(21,22)23/h16-17H,6-10H2,1-5H3/t16-,17+
InChIKeyADNGKXLEYLMYQA-CALCHBBNSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone (CID 139125190) is 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone is Cc1c(C)c(C)c(C(=O)C[C@H]2CC[C@@H](C(F)(F)F)CC2)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is ADNGKXLEYLMYQA-CALCHBBNSA-N. The full InChI is InChI=1S/C20H27F3O/c1-11-12(2)14(4)19(15(5)13(11)3)18(24)10-16-6-8-17(9-7-16)20(21,22)23/h16-17H,6-10H2,1-5H3/t16-,17+.
What are the key properties of 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 340.43 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 139125190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).