N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C16H12F2N2O3 — CID 72687855

IUPACN-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])NCc1cc(F)ccc1F
InChIInChI=1S/C16H12F2N2O3/c17-13-6-7-14(18)12(9-13)10-19-16(21)8-5-11-3-1-2-4-15(11)20(22)23/h1-9H,10H2,(H,19,21)
InChIKeyDAFNYGGQCDOUEX-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.20
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 72687855) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID72687855
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])NCc1cc(F)ccc1F
InChIInChI=1S/C16H12F2N2O3/c17-13-6-7-14(18)12(9-13)10-19-16(21)8-5-11-3-1-2-4-15(11)20(22)23/h1-9H,10H2,(H,19,21)
InChIKeyDAFNYGGQCDOUEX-UHFFFAOYSA-N
XLogP3.20
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.20
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)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
(E)-1-(2,4-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8826829
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 60736022
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(2-nitrophenyl)methyl]prop-2-enamide
CID 55798750

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 72687855) is N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccccc1[N+](=O)[O-])NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is DAFNYGGQCDOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c17-13-6-7-14(18)12(9-13)10-19-16(21)8-5-11-3-1-2-4-15(11)20(22)23/h1-9H,10H2,(H,19,21).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 318.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 72687855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).