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

C17H15FN2O3 — CID 76856856

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O3/c1-19(12-13-6-9-15(18)10-7-13)17(21)11-8-14-4-2-3-5-16(14)20(22)23/h2-11H,12H2,1H3
InChIKeyHMRUGZIVRLYUNQ-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.41
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 76856856) 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-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID76856856
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O3/c1-19(12-13-6-9-15(18)10-7-13)17(21)11-8-14-4-2-3-5-16(14)20(22)23/h2-11H,12H2,1H3
InChIKeyHMRUGZIVRLYUNQ-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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Related Compounds

(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 77013487
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
N-[(2-ethoxyphenyl)methyl]-3-(4-fluoro-2-nitrophenyl)-N-methylprop-2-enamide
CID 103599139
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76949962
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide (CID 76856856) is N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide is CN(Cc1ccc(F)cc1)C(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is HMRUGZIVRLYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-19(12-13-6-9-15(18)10-7-13)17(21)11-8-14-4-2-3-5-16(14)20(22)23/h2-11H,12H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-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-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76856856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).