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

C14H18ClF3N2O — CID 3046425

IUPAC3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride
SMILESCOC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N.Cl
InChIInChI=1S/C14H17F3N2O.ClH/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;1H
InChIKeyWKAKIKDYGANFSL-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.71
Rot. Bonds6

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

3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride (PubChem CID 3046425) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride
PubChem CID3046425
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride
SMILESCOC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N.Cl
InChIInChI=1S/C14H17F3N2O.ClH/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;1H
InChIKeyWKAKIKDYGANFSL-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride?
The IUPAC name of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride (CID 3046425) is 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride?
The canonical SMILES for 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride is COC(c1cccc(C(F)(F)F)c1)C(C)NCCC#N.Cl.
What is the InChIKey of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride?
The InChIKey is WKAKIKDYGANFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/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;1H.
What are the key properties of 3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride?
3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 3.71, 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;hydrochloride is sourced from PubChem (CID 3046425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).