methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate

C10H15F3N2O2 — CID 103372172

IUPACmethyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(C#N)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-7(9(16)17-3)5-15(2)6-8(4-14)10(11,12)13/h7-8H,5-6H2,1-3H3
InChIKeyNDWPRUKFXSDRKK-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.43
Rot. Bonds5

About methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate

methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate (PubChem CID 103372172) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
PubChem CID103372172
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(C#N)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c1-7(9(16)17-3)5-15(2)6-8(4-14)10(11,12)13/h7-8H,5-6H2,1-3H3
InChIKeyNDWPRUKFXSDRKK-UHFFFAOYSA-N
XLogP1.43
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]acetic acid
CID 103371484
methyl 3-[(2-hydroxy-2,3-dimethylbutyl)-methylamino]-2-methylpropanoate
CID 114448878
methyl 2-methyl-3-[methyl(4-methylpentyl)amino]propanoate
CID 83160882
methyl 2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]propanoate
CID 82853966
methyl 3-[(2-cyano-2-methylbutanoyl)-methylamino]-2-methylpropanoate
CID 114291326
methyl 3-[(2-ethoxy-2-oxoethyl)-methylamino]-2-methylpropanoate
CID 60966424
methyl 3-[but-2-enyl(methyl)amino]-2-methylpropanoate
CID 76886619
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-propan-2-ylacetamide
CID 103367802
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
2-[(2-cyano-3,3,3-trifluoropropyl)-ethylamino]-N-methylacetamide
CID 103367792

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate (CID 103372172) is methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CC(C#N)C(F)(F)F.
What is the InChIKey of methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate?
The InChIKey is NDWPRUKFXSDRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-7(9(16)17-3)5-15(2)6-8(4-14)10(11,12)13/h7-8H,5-6H2,1-3H3.
What are the key properties of methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate has a molecular weight of 252.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 103372172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).