(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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Related Compounds

3-(2,5-difluorophenyl)cyclopentan-1-one
CID 64521922
(4S)-4-(7-fluorobenzo[e][1,2]benzoxazol-1-yl)cyclohexane-1,3-dione
CID 164963862
1-amino-3-(2,5-difluorophenyl)piperidin-2-one
CID 66839492
(2R)-2-(2-fluorophenyl)cyclobutan-1-one
CID 129416043
(2S)-2-(2,5-difluorophenyl)azetidine
CID 55278103
4-[(2,5-difluorophenyl)methyl]cyclohexan-1-one
CID 83261542
4-(5-chloro-2-fluorophenyl)cyclohexan-1-one
CID 116963365
2-(5-fluoro-1H-indol-3-yl)cyclobutan-1-one
CID 162402410
(7S)-7-(2,5-difluorophenyl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
CID 125489625
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
4-(2,5-difluorophenyl)cyclohexan-1-ol
CID 116963227
4-(2,5-difluorophenyl)cyclohexan-1-amine
CID 83261679

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).