5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione

C16H14F6O3 — CID 70697510

IUPAC5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione
SMILESC[C@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C16H14F6O3/c1-8(9-2-12(23)7-13(24)3-9)25-14-5-10(15(17,18)19)4-11(6-14)16(20,21)22/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyFVEVQUBFQXFSNY-QMMMGPOBSA-N
MW368.27 g/mol
LogP4.43
Rot. Bonds3

About 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione

5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione (PubChem CID 70697510) has the molecular formula C16H14F6O3 and a molecular weight of 368.27 g/mol. Its IUPAC name is 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione
PubChem CID70697510
Molecular FormulaC16H14F6O3
Molecular Weight368.27 g/mol
Exact Mass368.08
IUPAC Name5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione
SMILESC[C@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)CC(=O)C1
InChIInChI=1S/C16H14F6O3/c1-8(9-2-12(23)7-13(24)3-9)25-14-5-10(15(17,18)19)4-11(6-14)16(20,21)22/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyFVEVQUBFQXFSNY-QMMMGPOBSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione (CID 70697510) is 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione is C[C@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione?
The InChIKey is FVEVQUBFQXFSNY-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H14F6O3/c1-8(9-2-12(23)7-13(24)3-9)25-14-5-10(15(17,18)19)4-11(6-14)16(20,21)22/h4-6,8-9H,2-3,7H2,1H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione?
5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione has a molecular weight of 368.27 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[3,5-bis(trifluoromethyl)phenoxy]ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 70697510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).