5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione

C17H14F6O2 — CID 90138016

IUPAC5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(C2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H14F6O2/c18-16(19,20)10-1-8(2-11(5-10)17(21,22)23)14-7-15(14)9-3-12(24)6-13(25)4-9/h1-2,5,9,14-15H,3-4,6-7H2/t14-,15?/m1/s1
InChIKeyZGNWACSWSPOQCW-GICMACPYSA-N
MW364.29 g/mol
LogP4.77
Rot. Bonds2

About 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione

5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione (PubChem CID 90138016) has the molecular formula C17H14F6O2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione
PubChem CID90138016
Molecular FormulaC17H14F6O2
Molecular Weight364.29 g/mol
Exact Mass364.09
IUPAC Name5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(C2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H14F6O2/c18-16(19,20)10-1-8(2-11(5-10)17(21,22)23)14-7-15(14)9-3-12(24)6-13(25)4-9/h1-2,5,9,14-15H,3-4,6-7H2/t14-,15?/m1/s1
InChIKeyZGNWACSWSPOQCW-GICMACPYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione (CID 90138016) is 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(C2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione?
The InChIKey is ZGNWACSWSPOQCW-GICMACPYSA-N. The full InChI is InChI=1S/C17H14F6O2/c18-16(19,20)10-1-8(2-11(5-10)17(21,22)23)14-7-15(14)9-3-12(24)6-13(25)4-9/h1-2,5,9,14-15H,3-4,6-7H2/t14-,15?/m1/s1.
What are the key properties of 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione?
5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione has a molecular weight of 364.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]cyclohexane-1,3-dione is sourced from PubChem (CID 90138016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).