3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile

C13H17FN2O — CID 115233888

IUPAC3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(F)cc1N(C)CC(C)(C)C#N
InChIInChI=1S/C13H17FN2O/c1-13(2,8-15)9-16(3)11-7-10(14)5-6-12(11)17-4/h5-7H,9H2,1-4H3
InChIKeyNGIQFNYHTRGFEO-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.82
Rot. Bonds4

About 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile

3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile (PubChem CID 115233888) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile
PubChem CID115233888
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(F)cc1N(C)CC(C)(C)C#N
InChIInChI=1S/C13H17FN2O/c1-13(2,8-15)9-16(3)11-7-10(14)5-6-12(11)17-4/h5-7H,9H2,1-4H3
InChIKeyNGIQFNYHTRGFEO-UHFFFAOYSA-N
XLogP2.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxy-N-methylanilino)methyl]butanenitrile
CID 115253621
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129680
2-(5-fluoro-2-methoxy-N-methylanilino)propanenitrile
CID 115129963
5-chloro-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257735
5-bromo-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257749
(2S)-2-amino-2-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 94679966
3-cyano-3-(5-fluoro-2-methoxyphenyl)butanoic acid
CID 146308166
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131065
2-(5-fluoro-2-methoxyanilino)-2-methylpropanenitrile
CID 115128962
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-5-fluoro-2-methoxy-N-methylaniline
CID 115249298
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile (CID 115233888) is 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile is COc1ccc(F)cc1N(C)CC(C)(C)C#N.
What is the InChIKey of 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile?
The InChIKey is NGIQFNYHTRGFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,8-15)9-16(3)11-7-10(14)5-6-12(11)17-4/h5-7H,9H2,1-4H3.
What are the key properties of 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile?
3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-N-methylanilino)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115233888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).