3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide

C18H14Cl2F3N3O3 — CID 2900278

IUPAC3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2F3N3O3/c19-13-4-1-11(14(20)10-13)2-6-17(27)25-8-7-24-15-5-3-12(18(21,22)23)9-16(15)26(28)29/h1-6,9-10,24H,7-8H2,(H,25,27)
InChIKeyGECSXJOABCUYCE-UHFFFAOYSA-N
MW448.23 g/mol
LogP5.16
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide

3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide (PubChem CID 2900278) has the molecular formula C18H14Cl2F3N3O3 and a molecular weight of 448.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
PubChem CID2900278
Molecular FormulaC18H14Cl2F3N3O3
Molecular Weight448.23 g/mol
Exact Mass447.04
IUPAC Name3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2F3N3O3/c19-13-4-1-11(14(20)10-13)2-6-17(27)25-8-7-24-15-5-3-12(18(21,22)23)9-16(15)26(28)29/h1-6,9-10,24H,7-8H2,(H,25,27)
InChIKeyGECSXJOABCUYCE-UHFFFAOYSA-N
XLogP5.16
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.23
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(2-chloro-6-nitroanilino)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5292076
(E)-3-(2,4-dichlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 2541559
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide (CID 2900278) is 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
The InChIKey is GECSXJOABCUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O3/c19-13-4-1-11(14(20)10-13)2-6-17(27)25-8-7-24-15-5-3-12(18(21,22)23)9-16(15)26(28)29/h1-6,9-10,24H,7-8H2,(H,25,27).
What are the key properties of 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide?
3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide has a molecular weight of 448.23 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 2900278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).