N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C17H15FN2O3 — CID 4827147

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3
InChIKeyJKMFRQGMVOQIPM-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.41
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide

N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4827147) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4827147
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3
InChIKeyJKMFRQGMVOQIPM-UHFFFAOYSA-N
XLogP3.41
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 4827147) is N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is CN(Cc1ccc(F)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JKMFRQGMVOQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-19(12-14-5-8-15(18)9-6-14)17(21)10-7-13-3-2-4-16(11-13)20(22)23/h2-11H,12H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 314.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4827147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).