2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile

C17H16ClFN2O2 — CID 133314572

IUPAC2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(F)c(C(C)Nc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C17H16ClFN2O2/c1-10(21-12-5-4-11(9-20)14(18)6-12)13-7-16(22-2)17(23-3)8-15(13)19/h4-8,10,21H,1-3H3
InChIKeyCBYWVLGEJHZZGF-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile

2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile (PubChem CID 133314572) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
PubChem CID133314572
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Name2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(F)c(C(C)Nc2ccc(C#N)c(Cl)c2)cc1OC
InChIInChI=1S/C17H16ClFN2O2/c1-10(21-12-5-4-11(9-20)14(18)6-12)13-7-16(22-2)17(23-3)8-15(13)19/h4-8,10,21H,1-3H3
InChIKeyCBYWVLGEJHZZGF-UHFFFAOYSA-N
XLogP4.54
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
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2-chloro-5-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
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N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
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2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
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2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
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2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile (CID 133314572) is 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile is COc1cc(F)c(C(C)Nc2ccc(C#N)c(Cl)c2)cc1OC.
What is the InChIKey of 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile?
The InChIKey is CBYWVLGEJHZZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2/c1-10(21-12-5-4-11(9-20)14(18)6-12)13-7-16(22-2)17(23-3)8-15(13)19/h4-8,10,21H,1-3H3.
What are the key properties of 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile?
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile has a molecular weight of 334.78 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133314572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).