(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

C17H12ClF3N2O3 — CID 55798750

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O3/c18-14-7-6-13(17(19,20)21)9-11(14)5-8-16(24)22-10-12-3-1-2-4-15(12)23(25)26/h1-9H,10H2,(H,22,24)/b8-5+
InChIKeyOFHMTNGDCSQHBI-VMPITWQZSA-N
MW384.74 g/mol
LogP4.60
Rot. Bonds5

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (PubChem CID 55798750) has the molecular formula C17H12ClF3N2O3 and a molecular weight of 384.74 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
PubChem CID55798750
Molecular FormulaC17H12ClF3N2O3
Molecular Weight384.74 g/mol
Exact Mass384.05
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O3/c18-14-7-6-13(17(19,20)21)9-11(14)5-8-16(24)22-10-12-3-1-2-4-15(12)23(25)26/h1-9H,10H2,(H,22,24)/b8-5+
InChIKeyOFHMTNGDCSQHBI-VMPITWQZSA-N
XLogP4.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.60
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

3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
(E)-N-[2-(benzylamino)-2-oxoethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 55676176
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55717356
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
4-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46541711
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
3-(2,4-dichlorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]prop-2-enamide
CID 2900278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide (CID 55798750) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is OFHMTNGDCSQHBI-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12ClF3N2O3/c18-14-7-6-13(17(19,20)21)9-11(14)5-8-16(24)22-10-12-3-1-2-4-15(12)23(25)26/h1-9H,10H2,(H,22,24)/b8-5+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 384.74 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 55798750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).