1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one

C17H15ClFNO — CID 154354444

IUPAC1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one
SMILESCNC=C(C(=O)Cc1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C17H15ClFNO/c1-20-11-16(13-5-3-7-15(19)10-13)17(21)9-12-4-2-6-14(18)8-12/h2-8,10-11,20H,9H2,1H3
InChIKeyFTMMAKUDGAHMRJ-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.85
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one

1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one (PubChem CID 154354444) has the molecular formula C17H15ClFNO and a molecular weight of 303.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one
PubChem CID154354444
Molecular FormulaC17H15ClFNO
Molecular Weight303.76 g/mol
Exact Mass303.08
IUPAC Name1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one
SMILESCNC=C(C(=O)Cc1cccc(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C17H15ClFNO/c1-20-11-16(13-5-3-7-15(19)10-13)17(21)9-12-4-2-6-14(18)8-12/h2-8,10-11,20H,9H2,1H3
InChIKeyFTMMAKUDGAHMRJ-UHFFFAOYSA-N
XLogP3.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chloro-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806187
(E)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5714064
3-(4-chlorophenyl)-1H-pyridin-4-one
CID 4785618
Pyridin-4-one, 3-(3-chlorophenyl)-1-methyl-5-phenyl-
CID 181233
3-(4-chlorophenyl)-1-methyl-5-(3-trifluoromethylphenyl)-4(1H)-pyridinone
CID 12879239
3-(2-chlorophenyl)-1-methyl-5-(3-trifluoromethylphenyl)-4(1H)-pyridinone
CID 12879242
3-(3-Chlorophenyl)-5-(3-fluorophenyl)-1-methylpyridin-4-one
CID 12879272
3-(3-Chlorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879282
3-(3-Chlorophenyl)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879300
3-(3,5-Dichlorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879309
3-(2-Chloro-4-fluorophenyl)-1-methyl-5-phenylpyridin-4-one
CID 12879341
3-(2-Chloro-4-fluorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879373

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one (CID 154354444) is 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one is CNC=C(C(=O)Cc1cccc(Cl)c1)c1cccc(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one?
The InChIKey is FTMMAKUDGAHMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO/c1-20-11-16(13-5-3-7-15(19)10-13)17(21)9-12-4-2-6-14(18)8-12/h2-8,10-11,20H,9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one?
1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one has a molecular weight of 303.76 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-fluorophenyl)-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 154354444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).