3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile

C17H17FN2O — CID 114831840

IUPAC3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccccc1NC(C)(C#N)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-17(12-19,11-13-7-9-14(18)10-8-13)20-15-5-3-4-6-16(15)21-2/h3-10,20H,11H2,1-2H3
InChIKeyDWOFLIZTCIJICS-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.77
Rot. Bonds5

About 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile

3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile (PubChem CID 114831840) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile
PubChem CID114831840
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccccc1NC(C)(C#N)Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O/c1-17(12-19,11-13-7-9-14(18)10-8-13)20-15-5-3-4-6-16(15)21-2/h3-10,20H,11H2,1-2H3
InChIKeyDWOFLIZTCIJICS-UHFFFAOYSA-N
XLogP3.77
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-2-methyl-2-(2-methylanilino)propanenitrile
CID 63273437
4,4-dimethoxy-2-(2-methoxyanilino)-2-methylbutanenitrile
CID 66179632
2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
CID 114831825
2-(5-fluoro-2-methoxyanilino)-2-methylpropanenitrile
CID 115128962
2-(2-methoxyanilino)-2,3-dimethylpentanenitrile
CID 54887592
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
CID 164554047
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
N-(2,2-dimethylpropyl)-2-methoxyaniline
CID 20785776
2-methoxy-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)aniline
CID 74337625
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile (CID 114831840) is 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile is COc1ccccc1NC(C)(C#N)Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile?
The InChIKey is DWOFLIZTCIJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-17(12-19,11-13-7-9-14(18)10-8-13)20-15-5-3-4-6-16(15)21-2/h3-10,20H,11H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile?
3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile has a molecular weight of 284.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methoxyanilino)-2-methylpropanenitrile is sourced from PubChem (CID 114831840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).