(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one

C12H10Cl2F3NO2 — CID 91926172

IUPAC(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one
SMILESCN(C)/C=C(/OC(F)(F)F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2F3NO2/c1-18(2)6-10(20-12(15,16)17)11(19)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3/b10-6+
InChIKeyHNYHGFWSHHNNDW-UXBLZVDNSA-N
MW328.12 g/mol
LogP4.12
Rot. Bonds4

About (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one

(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one (PubChem CID 91926172) has the molecular formula C12H10Cl2F3NO2 and a molecular weight of 328.12 g/mol. Its IUPAC name is (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one
PubChem CID91926172
Molecular FormulaC12H10Cl2F3NO2
Molecular Weight328.12 g/mol
Exact Mass327.00
IUPAC Name(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one
SMILESCN(C)/C=C(/OC(F)(F)F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2F3NO2/c1-18(2)6-10(20-12(15,16)17)11(19)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3/b10-6+
InChIKeyHNYHGFWSHHNNDW-UXBLZVDNSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate
CID 164685313
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enal
CID 154069384
(E)-2-(4-chlorophenoxy)-1-(2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 121305738
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
methyl 2-(3,5-dichlorophenyl)sulfonyl-3-(dimethylamino)prop-2-enoate
CID 171152170
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
3,5-dichloro-N-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1475846
1-[1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 131737199
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-dione
CID 139745262

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one (CID 91926172) is (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one is CN(C)/C=C(/OC(F)(F)F)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one?
The InChIKey is HNYHGFWSHHNNDW-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10Cl2F3NO2/c1-18(2)6-10(20-12(15,16)17)11(19)7-3-8(13)5-9(14)4-7/h3-6H,1-2H3/b10-6+.
What are the key properties of (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one?
(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one has a molecular weight of 328.12 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one is sourced from PubChem (CID 91926172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).