3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile

C18H17F3N2O — CID 139257687

IUPAC3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile
SMILESCOc1ccc(NC(C#N)(Cc2cccc(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O/c1-13-4-3-5-14(10-13)11-17(12-22,18(19,20)21)23-15-6-8-16(24-2)9-7-15/h3-10,23H,11H2,1-2H3
InChIKeyJULMEIUJVCHVGK-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.48
Rot. Bonds5

About 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile

3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile (PubChem CID 139257687) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile
PubChem CID139257687
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile
SMILESCOc1ccc(NC(C#N)(Cc2cccc(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O/c1-13-4-3-5-14(10-13)11-17(12-22,18(19,20)21)23-15-6-8-16(24-2)9-7-15/h3-10,23H,11H2,1-2H3
InChIKeyJULMEIUJVCHVGK-UHFFFAOYSA-N
XLogP4.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.48
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

1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
CID 159642722
2-[(3-methylphenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235046
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
1-(4-methoxyphenyl)-2-(3-methylphenyl)ethanol
CID 60798818
N-[1-(4-methoxyphenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 60798724
2-fluoro-N,2-dimethyl-3-(3-methylphenyl)propan-1-amine
CID 105449360
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile (CID 139257687) is 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile is COc1ccc(NC(C#N)(Cc2cccc(C)c2)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile?
The InChIKey is JULMEIUJVCHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-13-4-3-5-14(10-13)11-17(12-22,18(19,20)21)23-15-6-8-16(24-2)9-7-15/h3-10,23H,11H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile?
3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile has a molecular weight of 334.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile is sourced from PubChem (CID 139257687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).