(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione

C12H10F2O2 — CID 125479891

IUPAC(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC[C@@H](c2cc(F)ccc2F)C(=O)C1
InChIInChI=1S/C12H10F2O2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4-5,9H,2-3,6H2/t9-/m0/s1
InChIKeyVTJSDWNCSTUBRZ-VIFPVBQESA-N
MW224.21 g/mol
LogP2.37
Rot. Bonds1

About (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione

(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione (PubChem CID 125479891) has the molecular formula C12H10F2O2 and a molecular weight of 224.21 g/mol. Its IUPAC name is (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione
PubChem CID125479891
Molecular FormulaC12H10F2O2
Molecular Weight224.21 g/mol
Exact Mass224.06
IUPAC Name(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC[C@@H](c2cc(F)ccc2F)C(=O)C1
InChIInChI=1S/C12H10F2O2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4-5,9H,2-3,6H2/t9-/m0/s1
InChIKeyVTJSDWNCSTUBRZ-VIFPVBQESA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.37
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 (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione?
The IUPAC name of (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione (CID 125479891) is (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione is O=C1CC[C@@H](c2cc(F)ccc2F)C(=O)C1.
What is the InChIKey of (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione?
The InChIKey is VTJSDWNCSTUBRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F2O2/c13-7-1-4-11(14)10(5-7)9-3-2-8(15)6-12(9)16/h1,4-5,9H,2-3,6H2/t9-/m0/s1.
What are the key properties of (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione?
(4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione has a molecular weight of 224.21 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-difluorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 125479891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).