3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile

C14H17F3N2O — CID 3046426

IUPAC3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
SMILESCOC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N
InChIInChI=1S/C14H17F3N2O/c1-10(19-8-4-7-18)13(20-2)11-5-3-6-12(9-11)14(15,16)17/h3,5-6,9-10,13,19H,4,8H2,1-2H3
InChIKeyZWLBZQFSRWSKCP-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.28
Rot. Bonds6

About 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile

3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile (PubChem CID 3046426) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
PubChem CID3046426
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
SMILESCOC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N
InChIInChI=1S/C14H17F3N2O/c1-10(19-8-4-7-18)13(20-2)11-5-3-6-12(9-11)14(15,16)17/h3,5-6,9-10,13,19H,4,8H2,1-2H3
InChIKeyZWLBZQFSRWSKCP-UHFFFAOYSA-N
XLogP3.28
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.28
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

3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 3046408
2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
CID 88779772
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
CID 95629809
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147
2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 124881063
N-ethyl-4-methoxy-1-[3-(trifluoromethyl)phenyl]pentan-1-amine
CID 105141438
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile (CID 3046426) is 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile is COC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N.
What is the InChIKey of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile?
The InChIKey is ZWLBZQFSRWSKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-10(19-8-4-7-18)13(20-2)11-5-3-6-12(9-11)14(15,16)17/h3,5-6,9-10,13,19H,4,8H2,1-2H3.
What are the key properties of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile?
3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile has a molecular weight of 286.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile is sourced from PubChem (CID 3046426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).