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

C16H11F3N2O3 — CID 2887493

IUPACN-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)12-3-1-2-11(10-12)4-9-15(22)20-13-5-7-14(8-6-13)21(23)24/h1-10H,(H,20,22)
InChIKeyBPTYFWTZWZMTPV-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.27
Rot. Bonds4

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

N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2887493) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID2887493
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC NameN-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)12-3-1-2-11(10-12)4-9-15(22)20-13-5-7-14(8-6-13)21(23)24/h1-10H,(H,20,22)
InChIKeyBPTYFWTZWZMTPV-UHFFFAOYSA-N
XLogP4.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.27
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-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 2887493) is N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BPTYFWTZWZMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)12-3-1-2-11(10-12)4-9-15(22)20-13-5-7-14(8-6-13)21(23)24/h1-10H,(H,20,22).
What are the key properties of N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 336.27 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2887493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).