cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione

C19H16F2O2 — CID 102257485

IUPACcis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
SMILESO=C1CC(=O)C[C@@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H16F2O2/c20-14-5-1-12(2-6-14)18-10-16(22)9-17(23)11-19(18)13-3-7-15(21)8-4-13/h1-8,18-19H,9-11H2/t18-,19+
InChIKeyWHXBNPQAQOBVCH-KDURUIRLSA-N
MW314.33 g/mol
LogP4.15
Rot. Bonds2

About cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione

cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione (PubChem CID 102257485) has the molecular formula C19H16F2O2 and a molecular weight of 314.33 g/mol. Its IUPAC name is cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione.

Molecular Properties

Compound Namecis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
PubChem CID102257485
Molecular FormulaC19H16F2O2
Molecular Weight314.33 g/mol
Exact Mass314.11
IUPAC Namecis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
SMILESO=C1CC(=O)C[C@@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H16F2O2/c20-14-5-1-12(2-6-14)18-10-16(22)9-17(23)11-19(18)13-3-7-15(21)8-4-13/h1-8,18-19H,9-11H2/t18-,19+
InChIKeyWHXBNPQAQOBVCH-KDURUIRLSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.15
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

5-(4-fluorophenyl)cyclohexane-1,3-dione
CID 730136
3-(4-fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]cyclopentan-1-one
CID 134506880
2-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 67124504
1-[2-(difluoromethyl)cyclopropyl]-4-fluorobenzene
CID 132609166
4-(4-fluorophenyl)-5-(trifluoromethyl)oxolan-2-one
CID 144706040
(1S)-1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]ethanamine
CID 28912438
4,5,9,10-tetrakis(4-fluorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374958
(5R)-5-(4-fluorophenyl)pyrrolidin-2-one
CID 13293374
5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
CID 81339773
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780
5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione
CID 81442201
3-(4-fluorophenyl)cyclobutan-1-one;methyl formate
CID 175301276

Frequently Asked Questions

What is the IUPAC name of cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione?
The IUPAC name of cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione (CID 102257485) is cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione.
What is the SMILES notation for cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione?
The canonical SMILES for cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione is O=C1CC(=O)C[C@@H](c2ccc(F)cc2)[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione?
The InChIKey is WHXBNPQAQOBVCH-KDURUIRLSA-N. The full InChI is InChI=1S/C19H16F2O2/c20-14-5-1-12(2-6-14)18-10-16(22)9-17(23)11-19(18)13-3-7-15(21)8-4-13/h1-8,18-19H,9-11H2/t18-,19+.
What are the key properties of cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione?
cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione has a molecular weight of 314.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione is sourced from PubChem (CID 102257485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).