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

C17H12ClF3N2O3 — CID 18863144

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClF3N2O3/c1-10-2-6-14(15(8-10)23(25)26)22-16(24)7-4-11-3-5-13(18)12(9-11)17(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+
InChIKeyIHSQFSDYFHPICK-QPJJXVBHSA-N
MW384.74 g/mol
LogP5.23
Rot. Bonds4

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

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (PubChem CID 18863144) has the molecular formula C17H12ClF3N2O3 and a molecular weight of 384.74 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
PubChem CID18863144
Molecular FormulaC17H12ClF3N2O3
Molecular Weight384.74 g/mol
Exact Mass384.05
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClF3N2O3/c1-10-2-6-14(15(8-10)23(25)26)22-16(24)7-4-11-3-5-13(18)12(9-11)17(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+
InChIKeyIHSQFSDYFHPICK-QPJJXVBHSA-N
XLogP5.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.74
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
3-(4-chloro-3-nitrophenyl)-N-[4-iodo-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3917482
3-(3,4-diethoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 2792890
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 6005799
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687429
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide (CID 18863144) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
The InChIKey is IHSQFSDYFHPICK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12ClF3N2O3/c1-10-2-6-14(15(8-10)23(25)26)22-16(24)7-4-11-3-5-13(18)12(9-11)17(19,20)21/h2-9H,1H3,(H,22,24)/b7-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide has a molecular weight of 384.74 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18863144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).