3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile

C17H17FN2O — CID 78980856

IUPAC3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C)cc1C(C)Nc1ccc(C#N)cc1F
InChIInChI=1S/C17H17FN2O/c1-11-4-7-17(21-3)14(8-11)12(2)20-16-6-5-13(10-19)9-15(16)18/h4-9,12,20H,1-3H3
InChIKeyXOJPOCQQBQOMRI-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.19
Rot. Bonds4

About 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile

3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile (PubChem CID 78980856) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
PubChem CID78980856
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C)cc1C(C)Nc1ccc(C#N)cc1F
InChIInChI=1S/C17H17FN2O/c1-11-4-7-17(21-3)14(8-11)12(2)20-16-6-5-13(10-19)9-15(16)18/h4-9,12,20H,1-3H3
InChIKeyXOJPOCQQBQOMRI-UHFFFAOYSA-N
XLogP4.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
4-[1-(2-hydroxy-5-methylphenyl)ethylamino]-3-methoxybenzonitrile
CID 104848020
5-chloro-2-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43438309
2,3-difluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 61075545
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
CID 59517233
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
3-[1-(2,5-dimethylphenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728275
4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341
3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799
N-[1-(2,5-dimethylphenyl)ethyl]-2-fluoro-4-methylaniline
CID 43114183

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile (CID 78980856) is 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile is COc1ccc(C)cc1C(C)Nc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile?
The InChIKey is XOJPOCQQBQOMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-4-7-17(21-3)14(8-11)12(2)20-16-6-5-13(10-19)9-15(16)18/h4-9,12,20H,1-3H3.
What are the key properties of 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile?
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 78980856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).