2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine

C21H17F2N5 — CID 142835684

IUPAC2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=C)c2cnccn2)c(F)cc1N
InChIInChI=1S/C21H17F2N5/c1-13(21-12-26-8-9-27-21)28-20-10-16(19(25)11-17(20)23)18(24)7-4-14-2-5-15(22)6-3-14/h2-12,24,28H,1,25H2/b7-4+,24-18+
InChIKeyINMJKZXOCGNRFK-KBRSAOHYSA-N
MW377.40 g/mol
LogP4.50
Rot. Bonds6

About 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine

2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine (PubChem CID 142835684) has the molecular formula C21H17F2N5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine
PubChem CID142835684
Molecular FormulaC21H17F2N5
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=C)c2cnccn2)c(F)cc1N
InChIInChI=1S/C21H17F2N5/c1-13(21-12-26-8-9-27-21)28-20-10-16(19(25)11-17(20)23)18(24)7-4-14-2-5-15(22)6-3-14/h2-12,24,28H,1,25H2/b7-4+,24-18+
InChIKeyINMJKZXOCGNRFK-KBRSAOHYSA-N
XLogP4.50
TPSA87.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
CID 142836559
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 142835675
N-[4-amino-2-fluoro-5-[(E)-3-naphthalen-2-ylprop-2-enimidoyl]phenyl]cyclopropanecarboxamide
CID 142836347
(E)-3-(4-fluorophenyl)-1-pyrazin-2-ylprop-2-en-1-one
CID 146001170
2-fluoro-4-methyl-6-[(E)-3-pyridin-3-ylprop-2-enimidoyl]aniline
CID 142836156
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534
4-[(E)-2-phenylethenyl]-2-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142077134
(2-amino-5-fluorophenyl)-pyrazin-2-ylmethanone
CID 82685218
ethyl 4-amino-2-fluoro-5-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]benzenecarboximidate
CID 142836408
N-(cyclopentylmethyl)ethenamine;5-fluoro-2-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-4-methylaniline
CID 142835831
4-ethenyl-2-fluoro-6-[(E)-3-phenylprop-2-enimidoyl]aniline
CID 142836110
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine (CID 142835684) is 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine is [H]/N=C(\C=C\c1ccc(F)cc1)c1cc(NC(=C)c2cnccn2)c(F)cc1N.
What is the InChIKey of 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine?
The InChIKey is INMJKZXOCGNRFK-KBRSAOHYSA-N. The full InChI is InChI=1S/C21H17F2N5/c1-13(21-12-26-8-9-27-21)28-20-10-16(19(25)11-17(20)23)18(24)7-4-14-2-5-15(22)6-3-14/h2-12,24,28H,1,25H2/b7-4+,24-18+.
What are the key properties of 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine?
2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine has a molecular weight of 377.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine is sourced from PubChem (CID 142835684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).