1,9-bis(4-fluorophenyl)nonane-1,9-dione

C21H22F2O2 — CID 68637188

IUPAC1,9-bis(4-fluorophenyl)nonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22F2O2/c22-18-12-8-16(9-13-18)20(24)6-4-2-1-3-5-7-21(25)17-10-14-19(23)15-11-17/h8-15H,1-7H2
InChIKeyVTCSITOBXRSTAT-UHFFFAOYSA-N
MW344.40 g/mol
LogP5.76
Rot. Bonds10

About 1,9-bis(4-fluorophenyl)nonane-1,9-dione

1,9-bis(4-fluorophenyl)nonane-1,9-dione (PubChem CID 68637188) has the molecular formula C21H22F2O2 and a molecular weight of 344.40 g/mol. Its IUPAC name is 1,9-bis(4-fluorophenyl)nonane-1,9-dione.

Molecular Properties

Compound Name1,9-bis(4-fluorophenyl)nonane-1,9-dione
PubChem CID68637188
Molecular FormulaC21H22F2O2
Molecular Weight344.40 g/mol
Exact Mass344.16
IUPAC Name1,9-bis(4-fluorophenyl)nonane-1,9-dione
SMILESO=C(CCCCCCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22F2O2/c22-18-12-8-16(9-13-18)20(24)6-4-2-1-3-5-7-21(25)17-10-14-19(23)15-11-17/h8-15H,1-7H2
InChIKeyVTCSITOBXRSTAT-UHFFFAOYSA-N
XLogP5.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione
CID 141456349
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1,15-diphenylpentadecane-1,15-dione
CID 159981687
9-[4-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 58536953
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937

Frequently Asked Questions

What is the IUPAC name of 1,9-bis(4-fluorophenyl)nonane-1,9-dione?
The IUPAC name of 1,9-bis(4-fluorophenyl)nonane-1,9-dione (CID 68637188) is 1,9-bis(4-fluorophenyl)nonane-1,9-dione.
What is the SMILES notation for 1,9-bis(4-fluorophenyl)nonane-1,9-dione?
The canonical SMILES for 1,9-bis(4-fluorophenyl)nonane-1,9-dione is O=C(CCCCCCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1,9-bis(4-fluorophenyl)nonane-1,9-dione?
The InChIKey is VTCSITOBXRSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O2/c22-18-12-8-16(9-13-18)20(24)6-4-2-1-3-5-7-21(25)17-10-14-19(23)15-11-17/h8-15H,1-7H2.
What are the key properties of 1,9-bis(4-fluorophenyl)nonane-1,9-dione?
1,9-bis(4-fluorophenyl)nonane-1,9-dione has a molecular weight of 344.40 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(4-fluorophenyl)nonane-1,9-dione is sourced from PubChem (CID 68637188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).