2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile

C16H14ClFN2O — CID 115658366

IUPAC2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(F)c1C(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O/c1-10(16-14(18)4-3-5-15(16)21-2)20-12-7-6-11(9-19)13(17)8-12/h3-8,10,20H,1-2H3
InChIKeyLIPGGUJUONCGKF-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.53
Rot. Bonds4

About 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile

2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 115658366) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
PubChem CID115658366
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(F)c1C(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O/c1-10(16-14(18)4-3-5-15(16)21-2)20-12-7-6-11(9-19)13(17)8-12/h3-8,10,20H,1-2H3
InChIKeyLIPGGUJUONCGKF-UHFFFAOYSA-N
XLogP4.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-chloro-5-[1-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 43686857
4-fluoro-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]aniline
CID 115916765
3-chloro-5-fluoro-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]aniline
CID 107364141
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
3,5-dichloro-N-[1-(2,6-difluorophenyl)ethyl]-4-fluoroaniline
CID 107572509
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile (CID 115658366) is 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile is COc1cccc(F)c1C(C)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is LIPGGUJUONCGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10(16-14(18)4-3-5-15(16)21-2)20-12-7-6-11(9-19)13(17)8-12/h3-8,10,20H,1-2H3.
What are the key properties of 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile?
2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 115658366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).