(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide

C18H16F3N3O3 — CID 46426354

IUPAC(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-23(2)13-8-9-15(14(11-13)18(19,20)21)22-17(25)10-7-12-5-3-4-6-16(12)24(26)27/h3-11H,1-2H3,(H,22,25)/b10-7+
InChIKeyADPZWQPLKIBOHZ-JXMROGBWSA-N
MW379.34 g/mol
LogP4.33
Rot. Bonds5

About (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 46426354) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID46426354
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-23(2)13-8-9-15(14(11-13)18(19,20)21)22-17(25)10-7-12-5-3-4-6-16(12)24(26)27/h3-11H,1-2H3,(H,22,25)/b10-7+
InChIKeyADPZWQPLKIBOHZ-JXMROGBWSA-N
XLogP4.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 46426235
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46426355
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 43068430
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide (CID 46426354) is (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is CN(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is ADPZWQPLKIBOHZ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-23(2)13-8-9-15(14(11-13)18(19,20)21)22-17(25)10-7-12-5-3-4-6-16(12)24(26)27/h3-11H,1-2H3,(H,22,25)/b10-7+.
What are the key properties of (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 379.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 46426354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).