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

C11H11F3N2O — CID 103366982

IUPAC3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
SMILESCOc1cccc(NCC(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-17-10-4-2-3-9(5-10)16-7-8(6-15)11(12,13)14/h2-5,8,16H,7H2,1H3
InChIKeyRIXPDDMVDLAHAQ-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.81
Rot. Bonds4

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

3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile (PubChem CID 103366982) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
PubChem CID103366982
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
SMILESCOc1cccc(NCC(C#N)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2O/c1-17-10-4-2-3-9(5-10)16-7-8(6-15)11(12,13)14/h2-5,8,16H,7H2,1H3
InChIKeyRIXPDDMVDLAHAQ-UHFFFAOYSA-N
XLogP2.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[[(3-methoxyphenyl)methylamino]methyl]propanenitrile
CID 103367069
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
ethane;N-ethyl-3-methoxyaniline
CID 142222302
3-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 61318903
2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
CID 60990481
2-amino-3-(3-methoxyanilino)propanoic acid
CID 103234775
2-(3-methoxyanilino)-4-methylpentanenitrile
CID 60990472
1-(2-fluorophenyl)-2-(3-methoxyanilino)ethanol
CID 60900716
1-(3-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989238
N-hexyl-3-methoxyaniline
CID 15500485

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile (CID 103366982) is 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile is COc1cccc(NCC(C#N)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile?
The InChIKey is RIXPDDMVDLAHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-17-10-4-2-3-9(5-10)16-7-8(6-15)11(12,13)14/h2-5,8,16H,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile has a molecular weight of 244.22 g/mol, XLogP of 2.81, 4 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-[(3-methoxyanilino)methyl]propanenitrile is sourced from PubChem (CID 103366982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).