ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate

C18H17F2N3O — CID 142836408

IUPACethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(/C=C/c2cccc(F)c2)=N/[H])c(N)cc1F
InChIInChI=1S/C18H17F2N3O/c1-2-24-18(23)13-9-14(17(22)10-15(13)20)16(21)7-6-11-4-3-5-12(19)8-11/h3-10,21,23H,2,22H2,1H3/b7-6+,21-16+,23-18-
InChIKeyYWZCAHNVTLFJFN-ULKWSXOASA-N
MW329.35 g/mol
LogP3.99
Rot. Bonds5

About ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate

ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate (PubChem CID 142836408) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
PubChem CID142836408
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(C(/C=C/c2cccc(F)c2)=N/[H])c(N)cc1F
InChIInChI=1S/C18H17F2N3O/c1-2-24-18(23)13-9-14(17(22)10-15(13)20)16(21)7-6-11-4-3-5-12(19)8-11/h3-10,21,23H,2,22H2,1H3/b7-6+,21-16+,23-18-
InChIKeyYWZCAHNVTLFJFN-ULKWSXOASA-N
XLogP3.99
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
CID 142835831
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
2-fluoro-6-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-[5-(methylaminomethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 142835882
ethyl 2-bromo-5-fluorobenzenecarboximidate
CID 91755515
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
2-fluoro-4-methyl-6-[(E)-3-pyridin-3-ylprop-2-enimidoyl]aniline
CID 142836156
trans-ethyl (1S,2S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]cyclopropane-1-carboxylate
CID 10539395
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 21469208
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate?
The IUPAC name of ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate (CID 142836408) is ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate.
What is the SMILES notation for ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate?
The canonical SMILES for ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate is [H]/N=C(\OCC)c1cc(C(/C=C/c2cccc(F)c2)=N/[H])c(N)cc1F.
What is the InChIKey of ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate?
The InChIKey is YWZCAHNVTLFJFN-ULKWSXOASA-N. The full InChI is InChI=1S/C18H17F2N3O/c1-2-24-18(23)13-9-14(17(22)10-15(13)20)16(21)7-6-11-4-3-5-12(19)8-11/h3-10,21,23H,2,22H2,1H3/b7-6+,21-16+,23-18-.
What are the key properties of ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate?
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate has a molecular weight of 329.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate is sourced from PubChem (CID 142836408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).