5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile

C18H19FN2O3 — CID 133316871

IUPAC5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(F)cc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H19FN2O3/c1-11(21-15-6-5-14(19)7-13(15)10-20)12-8-16(22-2)18(24-4)17(9-12)23-3/h5-9,11,21H,1-4H3
InChIKeyUUZSQTZULNOWFU-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.90
Rot. Bonds6

About 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile

5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile (PubChem CID 133316871) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
PubChem CID133316871
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(F)cc2C#N)cc(OC)c1OC
InChIInChI=1S/C18H19FN2O3/c1-11(21-15-6-5-14(19)7-13(15)10-20)12-8-16(22-2)18(24-4)17(9-12)23-3/h5-9,11,21H,1-4H3
InChIKeyUUZSQTZULNOWFU-UHFFFAOYSA-N
XLogP3.90
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]-5-fluorobenzonitrile
CID 133328227
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
4-[1-(4-fluoro-2-iodoanilino)ethyl]-2-methoxyphenol
CID 79768643
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
2-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-5-fluoroaniline
CID 107633267
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
5-(1-hydroxyethyl)-2,3-dimethoxybenzonitrile
CID 117295608
N-[1-(4-fluorophenyl)ethyl]-4,5-dimethoxy-2-methylaniline
CID 43225074
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile (CID 133316871) is 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile is COc1cc(C(C)Nc2ccc(F)cc2C#N)cc(OC)c1OC.
What is the InChIKey of 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile?
The InChIKey is UUZSQTZULNOWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-11(21-15-6-5-14(19)7-13(15)10-20)12-8-16(22-2)18(24-4)17(9-12)23-3/h5-9,11,21H,1-4H3.
What are the key properties of 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile?
5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile has a molecular weight of 330.36 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133316871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).