4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile

C21H21FN4 — CID 166907783

IUPAC4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile
SMILESC/C=C/C(=C(\NC)c1ccc(N)c(/C=N/C)c1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C21H21FN4/c1-4-5-18(14-6-7-16(12-23)19(22)11-14)21(26-3)15-8-9-20(24)17(10-15)13-25-2/h4-11,13,26H,24H2,1-3H3/b5-4+,21-18+,25-13+
InChIKeyCIXPFRCGBVHZOV-VAABDLFVSA-N
MW348.43 g/mol
LogP3.99
Rot. Bonds5

About 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile

4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile (PubChem CID 166907783) has the molecular formula C21H21FN4 and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile
PubChem CID166907783
Molecular FormulaC21H21FN4
Molecular Weight348.43 g/mol
Exact Mass348.18
IUPAC Name4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile
SMILESC/C=C/C(=C(\NC)c1ccc(N)c(/C=N/C)c1)c1ccc(C#N)c(F)c1
InChIInChI=1S/C21H21FN4/c1-4-5-18(14-6-7-16(12-23)19(22)11-14)21(26-3)15-8-9-20(24)17(10-15)13-25-2/h4-11,13,26H,24H2,1-3H3/b5-4+,21-18+,25-13+
InChIKeyCIXPFRCGBVHZOV-VAABDLFVSA-N
XLogP3.99
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166225
4-cyano-3-fluoro-N-hydroxybenzenecarboximidoyl chloride
CID 131740876
4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile
CID 174165801
4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166478
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579
4-amino-3-cyano-N-methylbenzamide
CID 68880969
N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
CID 174169161
4-amino-N-(3-chloro-4-cyanophenyl)-3-fluorobenzamide
CID 62679836
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
4-dimethylboranyl-2-fluorobenzonitrile
CID 159907992
4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile
CID 134287889

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile (CID 166907783) is 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile is C/C=C/C(=C(\NC)c1ccc(N)c(/C=N/C)c1)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile?
The InChIKey is CIXPFRCGBVHZOV-VAABDLFVSA-N. The full InChI is InChI=1S/C21H21FN4/c1-4-5-18(14-6-7-16(12-23)19(22)11-14)21(26-3)15-8-9-20(24)17(10-15)13-25-2/h4-11,13,26H,24H2,1-3H3/b5-4+,21-18+,25-13+.
What are the key properties of 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile?
4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166907783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).