4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile

C17H13F2N3O2 — CID 59517233

IUPAC4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C17H13F2N3O2/c1-23-16-6-11(12(18)7-17(16)24-2)15(9-21)22-14-4-3-10(8-20)5-13(14)19/h3-7,15,22H,1-2H3
InChIKeyRSKRNMXRJPJHDG-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.53
Rot. Bonds5

About 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile

4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile (PubChem CID 59517233) has the molecular formula C17H13F2N3O2 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
PubChem CID59517233
Molecular FormulaC17H13F2N3O2
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
SMILESCOc1cc(F)c(C(C#N)Nc2ccc(C#N)cc2F)cc1OC
InChIInChI=1S/C17H13F2N3O2/c1-23-16-6-11(12(18)7-17(16)24-2)15(9-21)22-14-4-3-10(8-20)5-13(14)19/h3-7,15,22H,1-2H3
InChIKeyRSKRNMXRJPJHDG-UHFFFAOYSA-N
XLogP3.53
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
4-(1-cyanoethylamino)-3-methoxybenzonitrile
CID 104848721
[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
CID 150167732
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
3-methoxy-4-(3-methylbutan-2-ylamino)benzonitrile
CID 104848054
2-(4-cyano-2-fluoroanilino)-4-methoxybutanoic acid
CID 62478283

Frequently Asked Questions

What is the IUPAC name of 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile (CID 59517233) is 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile is COc1cc(F)c(C(C#N)Nc2ccc(C#N)cc2F)cc1OC.
What is the InChIKey of 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile?
The InChIKey is RSKRNMXRJPJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O2/c1-23-16-6-11(12(18)7-17(16)24-2)15(9-21)22-14-4-3-10(8-20)5-13(14)19/h3-7,15,22H,1-2H3.
What are the key properties of 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile?
4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile has a molecular weight of 329.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 59517233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).