2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione

C20H22F2N2O2 — CID 141456349

IUPAC2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione
SMILESNC(N)(CCCCCC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22F2N2O2/c21-16-9-5-14(6-10-16)18(25)4-2-1-3-13-20(23,24)19(26)15-7-11-17(22)12-8-15/h5-12H,1-4,13,23-24H2
InChIKeyVPDOCRUUDABMEX-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.59
Rot. Bonds9

About 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione

2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione (PubChem CID 141456349) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione.

Molecular Properties

Compound Name2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione
PubChem CID141456349
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione
SMILESNC(N)(CCCCCC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22F2N2O2/c21-16-9-5-14(6-10-16)18(25)4-2-1-3-13-20(23,24)19(26)15-7-11-17(22)12-8-15/h5-12H,1-4,13,23-24H2
InChIKeyVPDOCRUUDABMEX-UHFFFAOYSA-N
XLogP3.59
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
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
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
9-[4-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]-N-hydroxy-9-oxononanamide
CID 58536953
2-amino-2-ethyl-1-(4-fluorophenyl)butan-1-one
CID 116592648
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one chloride
CID 14640
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione?
The IUPAC name of 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione (CID 141456349) is 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione.
What is the SMILES notation for 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione?
The canonical SMILES for 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione is NC(N)(CCCCCC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione?
The InChIKey is VPDOCRUUDABMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-16-9-5-14(6-10-16)18(25)4-2-1-3-13-20(23,24)19(26)15-7-11-17(22)12-8-15/h5-12H,1-4,13,23-24H2.
What are the key properties of 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione?
2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione has a molecular weight of 360.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-1,8-bis(4-fluorophenyl)octane-1,8-dione is sourced from PubChem (CID 141456349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).