4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide

C18H15F2N3O4 — CID 103599047

IUPAC4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15F2N3O4/c19-14-5-2-13(3-6-14)18(25)22-10-9-21-17(24)8-4-12-1-7-15(20)11-16(12)23(26)27/h1-8,11H,9-10H2,(H,21,24)(H,22,25)
InChIKeyJYCWLEXYPPASEJ-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.43
Rot. Bonds7

About 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide

4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide (PubChem CID 103599047) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide
PubChem CID103599047
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide
SMILESO=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15F2N3O4/c19-14-5-2-13(3-6-14)18(25)22-10-9-21-17(24)8-4-12-1-7-15(20)11-16(12)23(26)27/h1-8,11H,9-10H2,(H,21,24)(H,22,25)
InChIKeyJYCWLEXYPPASEJ-UHFFFAOYSA-N
XLogP2.43
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 103599089
3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 111912205
(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
CID 111912289
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653
N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
CID 103599010
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide (CID 103599047) is 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide is O=C(C=Cc1ccc(F)cc1[N+](=O)[O-])NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide?
The InChIKey is JYCWLEXYPPASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c19-14-5-2-13(3-6-14)18(25)22-10-9-21-17(24)8-4-12-1-7-15(20)11-16(12)23(26)27/h1-8,11H,9-10H2,(H,21,24)(H,22,25).
What are the key properties of 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide?
4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide has a molecular weight of 375.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide is sourced from PubChem (CID 103599047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).