2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one

C17H13Cl2F2NO — CID 67954248

IUPAC2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)c(Cl)c1)c1cccc(Cl)c1F
InChIInChI=1S/C17H13Cl2F2NO/c1-22(2)9-12(11-4-3-5-13(18)16(11)21)17(23)10-6-7-15(20)14(19)8-10/h3-9H,1-2H3
InChIKeyLGODLYZJMXNGMO-UHFFFAOYSA-N
MW356.20 g/mol
LogP5.06
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one

2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 67954248) has the molecular formula C17H13Cl2F2NO and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID67954248
Molecular FormulaC17H13Cl2F2NO
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)c(Cl)c1)c1cccc(Cl)c1F
InChIInChI=1S/C17H13Cl2F2NO/c1-22(2)9-12(11-4-3-5-13(18)16(11)21)17(23)10-6-7-15(20)14(19)8-10/h3-9H,1-2H3
InChIKeyLGODLYZJMXNGMO-UHFFFAOYSA-N
XLogP5.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.20
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
2-(2H-benzotriazol-4-yl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 69311210
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
(3-chloro-2-fluorophenyl)-(2,4-dichlorophenyl)methanone
CID 81265376
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
CID 54077613
(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
(3-chloro-2-fluorophenyl)-(4-fluorophenyl)methanone
CID 64714669
5-(3-chloro-2-fluorobenzoyl)-1-methyl-3H-indol-2-one
CID 81265370

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 67954248) is 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(F)c(Cl)c1)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is LGODLYZJMXNGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F2NO/c1-22(2)9-12(11-4-3-5-13(18)16(11)21)17(23)10-6-7-15(20)14(19)8-10/h3-9H,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one?
2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 356.20 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 67954248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).