3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile

C16H15FN2O — CID 62780205

IUPAC3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1ccc(NC(CC#N)c2ccccc2)cc1F
InChIInChI=1S/C16H15FN2O/c1-20-16-8-7-13(11-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3
InChIKeyFBCQXNMUZYOMPY-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.90
Rot. Bonds5

About 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile

3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile (PubChem CID 62780205) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
PubChem CID62780205
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile
SMILESCOc1ccc(NC(CC#N)c2ccccc2)cc1F
InChIInChI=1S/C16H15FN2O/c1-20-16-8-7-13(11-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3
InChIKeyFBCQXNMUZYOMPY-UHFFFAOYSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.90
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

3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525
3-fluoro-4-methoxy-N-(1-phenylpentyl)aniline
CID 43775902
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-(2-methoxy-5-methylanilino)-3-phenylpropanenitrile
CID 62780374
3-(2-methoxyanilino)-3-phenylpropanenitrile
CID 62778351
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
3-(4-methylsulfanylanilino)-3-phenylpropanenitrile
CID 55117719
3-(3-methylsulfanylanilino)-3-phenylpropanenitrile
CID 62780712
1-(3-fluoro-4-methoxyphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895751
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile (CID 62780205) is 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile is COc1ccc(NC(CC#N)c2ccccc2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile?
The InChIKey is FBCQXNMUZYOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-20-16-8-7-13(11-14(16)17)19-15(9-10-18)12-5-3-2-4-6-12/h2-8,11,15,19H,9H2,1H3.
What are the key properties of 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile?
3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile has a molecular weight of 270.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 62780205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).