3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile

C13H15F3N2O — CID 106261499

IUPAC3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile
SMILESCOc1ccccc1CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-19-12-5-3-2-4-10(12)6-7-18-9-11(8-17)13(14,15)16/h2-5,11,18H,6-7,9H2,1H3
InChIKeyBBMPXOLDYVFNDK-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.53
Rot. Bonds6

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

3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile (PubChem CID 106261499) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile
PubChem CID106261499
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile
SMILESCOc1ccccc1CCNCC(C#N)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c1-19-12-5-3-2-4-10(12)6-7-18-9-11(8-17)13(14,15)16/h2-5,11,18H,6-7,9H2,1H3
InChIKeyBBMPXOLDYVFNDK-UHFFFAOYSA-N
XLogP2.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
N'-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198802
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296
(2S)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482360
(2R)-1,1,1-trifluoro-3-[(2-methoxyphenyl)methylamino]propan-2-ol
CID 1482361
2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254514
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261817
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
2-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367080
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile (CID 106261499) is 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile is COc1ccccc1CCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile?
The InChIKey is BBMPXOLDYVFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-19-12-5-3-2-4-10(12)6-7-18-9-11(8-17)13(14,15)16/h2-5,11,18H,6-7,9H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile has a molecular weight of 272.27 g/mol, XLogP of 2.53, 6 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-[[2-(2-methoxyphenyl)ethylamino]methyl]propanenitrile is sourced from PubChem (CID 106261499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).