4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile

C13H17FN2O — CID 65248990

IUPAC4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBFOJRSXDSGNDMC-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.19
Rot. Bonds5

About 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile

4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile (PubChem CID 65248990) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
PubChem CID65248990
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)cc1F
InChIInChI=1S/C13H17FN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3
InChIKeyBFOJRSXDSGNDMC-UHFFFAOYSA-N
XLogP3.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
CID 110452442
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(3-cyano-3-methylbutyl)amino]benzonitrile
CID 65249079
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
CID 65257056

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile (CID 65248990) is 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile is COc1ccc(NCCC(C)(C)C#N)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
The InChIKey is BFOJRSXDSGNDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-13(2,9-15)6-7-16-10-4-5-12(17-3)11(14)8-10/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile?
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile has a molecular weight of 236.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65248990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).