2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone

C22H21FN4O — CID 157137484

IUPAC2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)Cc3ccc(F)cc3N)cc2)cc1
InChIInChI=1S/C22H21FN4O/c1-27(2)20-11-9-19(10-12-20)26-25-18-7-4-15(5-8-18)22(28)13-16-3-6-17(23)14-21(16)24/h3-12,14H,13,24H2,1-2H3/b26-25+
InChIKeyRBCUPLAKPXLFKJ-OCEACIFDSA-N
MW376.44 g/mol
LogP5.31
Rot. Bonds6

About 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone

2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone (PubChem CID 157137484) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone
PubChem CID157137484
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)Cc3ccc(F)cc3N)cc2)cc1
InChIInChI=1S/C22H21FN4O/c1-27(2)20-11-9-19(10-12-20)26-25-18-7-4-15(5-8-18)22(28)13-16-3-6-17(23)14-21(16)24/h3-12,14H,13,24H2,1-2H3/b26-25+
InChIKeyRBCUPLAKPXLFKJ-OCEACIFDSA-N
XLogP5.31
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-difluorophenyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105082380
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline
CID 9592
CID 6330703
CID 6330703
N-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-N-methylbenzamide
CID 134053299
2-(2,4-difluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105085149
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
1-[4-(dimethylamino)phenyl]-2-(2-methylphenyl)ethanone
CID 105079467
N-[2-(2,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795613
1-(2-amino-4-fluorophenyl)-3-chloropropan-2-one
CID 130837810

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone?
The IUPAC name of 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone (CID 157137484) is 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone.
What is the SMILES notation for 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone?
The canonical SMILES for 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone is CN(C)c1ccc(/N=N/c2ccc(C(=O)Cc3ccc(F)cc3N)cc2)cc1.
What is the InChIKey of 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone?
The InChIKey is RBCUPLAKPXLFKJ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-27(2)20-11-9-19(10-12-20)26-25-18-7-4-15(5-8-18)22(28)13-16-3-6-17(23)14-21(16)24/h3-12,14H,13,24H2,1-2H3/b26-25+.
What are the key properties of 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone?
2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone has a molecular weight of 376.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluorophenyl)-1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethanone is sourced from PubChem (CID 157137484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).