(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide

C16H10F3N3O5 — CID 6141173

IUPAC(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)11-8-12(21(24)25)15(13(9-11)22(26)27)20-14(23)7-6-10-4-2-1-3-5-10/h1-9H,(H,20,23)/b7-6+
InChIKeyYCODFPWWFXCCIR-VOTSOKGWSA-N
MW381.27 g/mol
LogP4.17
Rot. Bonds5

About (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide

(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide (PubChem CID 6141173) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
PubChem CID6141173
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)11-8-12(21(24)25)15(13(9-11)22(26)27)20-14(23)7-6-10-4-2-1-3-5-10/h1-9H,(H,20,23)/b7-6+
InChIKeyYCODFPWWFXCCIR-VOTSOKGWSA-N
XLogP4.17
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
N-[2-amino-6-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 154292912
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403
(E)-N'-(2-nitrophenyl)-3-phenylprop-2-enehydrazide
CID 6132769
(E)-N-(2,6-difluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 51158974

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide (CID 6141173) is (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
The InChIKey is YCODFPWWFXCCIR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c17-16(18,19)11-8-12(21(24)25)15(13(9-11)22(26)27)20-14(23)7-6-10-4-2-1-3-5-10/h1-9H,(H,20,23)/b7-6+.
What are the key properties of (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide?
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 381.27 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6141173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).