3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride

C13H16ClF3N2 — CID 3046408

IUPAC3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCC#N.Cl
InChIInChI=1S/C13H15F3N2.ClH/c1-10(18-7-3-6-17)8-11-4-2-5-12(9-11)13(14,15)16;/h2,4-5,9-10,18H,3,7-8H2,1H3;1H
InChIKeyZVFGJNUWQDFJGV-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.56
Rot. Bonds5

About 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride

3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride (PubChem CID 3046408) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
PubChem CID3046408
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCCC#N.Cl
InChIInChI=1S/C13H15F3N2.ClH/c1-10(18-7-3-6-17)8-11-4-2-5-12(9-11)13(14,15)16;/h2,4-5,9-10,18H,3,7-8H2,1H3;1H
InChIKeyZVFGJNUWQDFJGV-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride
CID 172679370
acetic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 23622748
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
N-(2-benzhydrylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 10002741
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
CID 3046426
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
CID 87555857
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
3-methylbut-2-enoic acid;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol
CID 20838478
(2R)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 129480409
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The IUPAC name of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride (CID 3046408) is 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The canonical SMILES for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride is CC(Cc1cccc(C(F)(F)F)c1)NCCC#N.Cl.
What is the InChIKey of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
The InChIKey is ZVFGJNUWQDFJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2.ClH/c1-10(18-7-3-6-17)8-11-4-2-5-12(9-11)13(14,15)16;/h2,4-5,9-10,18H,3,7-8H2,1H3;1H.
What are the key properties of 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride?
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride has a molecular weight of 292.73 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanenitrile;hydrochloride is sourced from PubChem (CID 3046408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).