2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione

C18H18F2N2O2 — CID 141384133

IUPAC2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
SMILESCCC(C(=O)c1ccc(F)cc1)C(N)(N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N2O2/c1-2-15(16(23)11-3-7-13(19)8-4-11)18(21,22)17(24)12-5-9-14(20)10-6-12/h3-10,15H,2,21-22H2,1H3
InChIKeyAATYCUNKTYTMAC-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.67
Rot. Bonds6

About 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione

2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione (PubChem CID 141384133) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
PubChem CID141384133
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
SMILESCCC(C(=O)c1ccc(F)cc1)C(N)(N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N2O2/c1-2-15(16(23)11-3-7-13(19)8-4-11)18(21,22)17(24)12-5-9-14(20)10-6-12/h3-10,15H,2,21-22H2,1H3
InChIKeyAATYCUNKTYTMAC-UHFFFAOYSA-N
XLogP2.67
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-1-(4-fluorophenyl)butan-1-one
CID 116592648
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
3-amino-2-ethyl-3-methyl-1-phenylbutan-1-one
CID 23620918
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
2-ethyl-3-(4-fluorophenyl)-3-hydroxybutanoic acid
CID 62398213
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
1,2-bis(4-fluorophenyl)-2-methylpropan-1-one
CID 64757736
2-ethylsulfanyl-2,2-difluoro-1-(4-fluorophenyl)ethanone
CID 10220288
2-(ethylamino)-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 116566054
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione (CID 141384133) is 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione is CCC(C(=O)c1ccc(F)cc1)C(N)(N)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione?
The InChIKey is AATYCUNKTYTMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c1-2-15(16(23)11-3-7-13(19)8-4-11)18(21,22)17(24)12-5-9-14(20)10-6-12/h3-10,15H,2,21-22H2,1H3.
What are the key properties of 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione?
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione has a molecular weight of 332.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 141384133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).