methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate

C7H9F3N2O2 — CID 103366879

IUPACmethyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate
SMILESCOC(=O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-14-6(13)4-12-3-5(2-11)7(8,9)10/h5,12H,3-4H2,1H3
InChIKeyTXTRNUCZJMZFIP-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate

methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate (PubChem CID 103366879) has the molecular formula C7H9F3N2O2 and a molecular weight of 210.15 g/mol. Its IUPAC name is methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate
PubChem CID103366879
Molecular FormulaC7H9F3N2O2
Molecular Weight210.15 g/mol
Exact Mass210.06
IUPAC Namemethyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate
SMILESCOC(=O)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C7H9F3N2O2/c1-14-6(13)4-12-3-5(2-11)7(8,9)10/h5,12H,3-4H2,1H3
InChIKeyTXTRNUCZJMZFIP-UHFFFAOYSA-N
XLogP0.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]acetamide
CID 103367047
3-[(2-cyano-3,3,3-trifluoropropyl)amino]-N-(2-methoxyethyl)propanamide
CID 103367520
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
methyl 2-(2-methylpropylamino)acetate
CID 22175789
methyl 2-(2-iodopropylamino)acetate
CID 163571817
methyl 2-(2-aminopropylamino)acetate
CID 54010376
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
3,3,3-trifluoro-2-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]propanenitrile
CID 103367343
2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 106147696
N-tert-butyl-2-[(2-cyano-3,3,3-trifluoropropyl)amino]propanamide
CID 103367511
3,3,3-trifluoro-2-[(5-methylhexylamino)methyl]propanenitrile
CID 103367461
3,3,3-trifluoro-2-[[(3-hydroxycyclobutyl)methylamino]methyl]propanenitrile
CID 103367367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate?
The IUPAC name of methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate (CID 103366879) is methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate is COC(=O)CNCC(C#N)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate?
The InChIKey is TXTRNUCZJMZFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2/c1-14-6(13)4-12-3-5(2-11)7(8,9)10/h5,12H,3-4H2,1H3.
What are the key properties of methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate?
methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate has a molecular weight of 210.15 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-3,3,3-trifluoropropyl)amino]acetate is sourced from PubChem (CID 103366879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).