3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C18H15ClF3NO — CID 154199881

IUPAC3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCNC=C(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO/c1-23-11-15(14-7-2-3-8-16(14)19)17(24)10-12-5-4-6-13(9-12)18(20,21)22/h2-9,11,23H,10H2,1H3
InChIKeyBXWFQDJWDSCZSN-UHFFFAOYSA-N
MW353.77 g/mol
LogP4.73
Rot. Bonds5

About 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one

3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 154199881) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID154199881
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCNC=C(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H15ClF3NO/c1-23-11-15(14-7-2-3-8-16(14)19)17(24)10-12-5-4-6-13(9-12)18(20,21)22/h2-9,11,23H,10H2,1H3
InChIKeyBXWFQDJWDSCZSN-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.73
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

3-phenyl-5-[3-(trifluoromethyl)phenyl]-1H-pyridin-4-one
CID 23345745
3-(4-chlorophenyl)-1H-pyridin-4-one
CID 4785618
Pyridin-4-one, 3-(3-chlorophenyl)-1-methyl-5-phenyl-
CID 181233
3-Chloro-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12485518
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-(3,4-Dichlorophenyl)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879294
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 154199881) is 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one is CNC=C(C(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is BXWFQDJWDSCZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c1-23-11-15(14-7-2-3-8-16(14)19)17(24)10-12-5-4-6-13(9-12)18(20,21)22/h2-9,11,23H,10H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 353.77 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 154199881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).