2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone

C17H23FO — CID 71582377

IUPAC2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H23FO/c1-12-6-5-9-17(2,3)16(12)15(19)11-13-7-4-8-14(18)10-13/h4,7-8,10,12,16H,5-6,9,11H2,1-3H3/t12-,16-/m0/s1
InChIKeyPLCLMPFDSJNBBZ-LRDDRELGSA-N
MW262.37 g/mol
LogP4.40
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone

2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone (PubChem CID 71582377) has the molecular formula C17H23FO and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
PubChem CID71582377
Molecular FormulaC17H23FO
Molecular Weight262.37 g/mol
Exact Mass262.17
IUPAC Name2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C17H23FO/c1-12-6-5-9-17(2,3)16(12)15(19)11-13-7-4-8-14(18)10-13/h4,7-8,10,12,16H,5-6,9,11H2,1-3H3/t12-,16-/m0/s1
InChIKeyPLCLMPFDSJNBBZ-LRDDRELGSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone (CID 71582377) is 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone is C[C@H]1CCCC(C)(C)[C@@H]1C(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone?
The InChIKey is PLCLMPFDSJNBBZ-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23FO/c1-12-6-5-9-17(2,3)16(12)15(19)11-13-7-4-8-14(18)10-13/h4,7-8,10,12,16H,5-6,9,11H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone?
2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone has a molecular weight of 262.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone is sourced from PubChem (CID 71582377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).