2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline

C19H18F2N2 — CID 142836389

IUPAC2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
SMILES[H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C=C)c1CC
InChIInChI=1S/C19H18F2N2/c1-3-13-7-10-18(23)19(14(13)4-2)17(22)9-6-12-5-8-15(20)16(21)11-12/h3,5-11,22H,1,4,23H2,2H3/b9-6+,22-17+
InChIKeyVPWGTPVGRVFRQN-UULUQNPASA-N
MW312.36 g/mol
LogP4.83
Rot. Bonds5

About 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline

2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline (PubChem CID 142836389) has the molecular formula C19H18F2N2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline.

Molecular Properties

Compound Name2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
PubChem CID142836389
Molecular FormulaC19H18F2N2
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
SMILES[H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C=C)c1CC
InChIInChI=1S/C19H18F2N2/c1-3-13-7-10-18(23)19(14(13)4-2)17(22)9-6-12-5-8-15(20)16(21)11-12/h3,5-11,22H,1,4,23H2,2H3/b9-6+,22-17+
InChIKeyVPWGTPVGRVFRQN-UULUQNPASA-N
XLogP4.83
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane;2-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836190
4-ethenyl-3-ethyl-2-[(E)-3-(5-prop-1-en-2-ylthiophen-2-yl)prop-2-enimidoyl]aniline
CID 142836468
1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline
CID 142836349
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
3-[(E)-3-(3-acetyl-4-fluorophenyl)prop-2-enimidoyl]-4-amino-2-methoxy-N-methylbenzamide;molecular hydrogen
CID 142835848
4-ethenyl-2,3-diethylaniline
CID 70188085
3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine
CID 142836344
4-ethenyl-2-fluoro-6-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142836110
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212
ethane;1-ethenyl-2-ethyl-4-fluoro-3-methylbenzene
CID 176968104
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
3-methoxy-4-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enimidoyl]aniline
CID 142835702

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline?
The IUPAC name of 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline (CID 142836389) is 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline.
What is the SMILES notation for 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline?
The canonical SMILES for 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline is [H]/N=C(\C=C\c1ccc(F)c(F)c1)c1c(N)ccc(C=C)c1CC.
What is the InChIKey of 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline?
The InChIKey is VPWGTPVGRVFRQN-UULUQNPASA-N. The full InChI is InChI=1S/C19H18F2N2/c1-3-13-7-10-18(23)19(14(13)4-2)17(22)9-6-12-5-8-15(20)16(21)11-12/h3,5-11,22H,1,4,23H2,2H3/b9-6+,22-17+.
What are the key properties of 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline?
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline has a molecular weight of 312.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline is sourced from PubChem (CID 142836389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).