2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile

C13H15F3N2O — CID 95629809

IUPAC2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
SMILESCOC[C@H](c1cccc(C(F)(F)F)c1)N(C)CC#N
InChIInChI=1S/C13H15F3N2O/c1-18(7-6-17)12(9-19-2)10-4-3-5-11(8-10)13(14,15)16/h3-5,8,12H,7,9H2,1-2H3/t12-/m1/s1
InChIKeyWYGOPRWTFVTYIZ-GFCCVEGCSA-N
MW272.27 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile

2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile (PubChem CID 95629809) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
PubChem CID95629809
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
SMILESCOC[C@H](c1cccc(C(F)(F)F)c1)N(C)CC#N
InChIInChI=1S/C13H15F3N2O/c1-18(7-6-17)12(9-19-2)10-4-3-5-11(8-10)13(14,15)16/h3-5,8,12H,7,9H2,1-2H3/t12-/m1/s1
InChIKeyWYGOPRWTFVTYIZ-GFCCVEGCSA-N
XLogP2.85
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 99814785
N-[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylfuran-2-carboxamide
CID 95629648
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylfuran-3-carboxamide
CID 56792129
2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 43802593
[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 100748118
3-[[1-methoxy-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]propanenitrile
CID 3046426
2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
CID 88779772
[methoxy(methyl)amino]-[3-(trifluoromethyl)phenyl]methanol
CID 162547672
1-(2-bromo-1-methoxyethyl)-3-(trifluoromethyl)benzene
CID 10589008
N-methyl-N-(2-methylbutyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43295551
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
O-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 10899748

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile (CID 95629809) is 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile is COC[C@H](c1cccc(C(F)(F)F)c1)N(C)CC#N.
What is the InChIKey of 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile?
The InChIKey is WYGOPRWTFVTYIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-18(7-6-17)12(9-19-2)10-4-3-5-11(8-10)13(14,15)16/h3-5,8,12H,7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile?
2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile is sourced from PubChem (CID 95629809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).