methyl 2-(3,3,3-trifluoropropylamino)propanoate

C7H12F3NO2 — CID 63226175

IUPACmethyl 2-(3,3,3-trifluoropropylamino)propanoate
SMILESCOC(=O)C(C)NCCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(6(12)13-2)11-4-3-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyXLGQYOMJVIVVLL-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-(3,3,3-trifluoropropylamino)propanoate

methyl 2-(3,3,3-trifluoropropylamino)propanoate (PubChem CID 63226175) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 2-(3,3,3-trifluoropropylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,3,3-trifluoropropylamino)propanoate
PubChem CID63226175
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-(3,3,3-trifluoropropylamino)propanoate
SMILESCOC(=O)C(C)NCCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(6(12)13-2)11-4-3-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyXLGQYOMJVIVVLL-UHFFFAOYSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
3-(3,3,3-trifluoropropylamino)butanamide
CID 115677417
methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
methyl 2-[2-(trifluoromethylsulfanyl)ethylamino]propanoate
CID 116615466
2-(4,4,4-trifluorobutylamino)propanamide
CID 115513545
N-methyl-3-(3,3,3-trifluoropropylamino)butanamide
CID 115727214
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
N-(2-methylbutan-2-yl)-2-(3,3,3-trifluoropropylamino)propanamide
CID 55173400
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3,3-trifluoropropylamino)propanoate?
The IUPAC name of methyl 2-(3,3,3-trifluoropropylamino)propanoate (CID 63226175) is methyl 2-(3,3,3-trifluoropropylamino)propanoate.
What is the SMILES notation for methyl 2-(3,3,3-trifluoropropylamino)propanoate?
The canonical SMILES for methyl 2-(3,3,3-trifluoropropylamino)propanoate is COC(=O)C(C)NCCC(F)(F)F.
What is the InChIKey of methyl 2-(3,3,3-trifluoropropylamino)propanoate?
The InChIKey is XLGQYOMJVIVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(6(12)13-2)11-4-3-7(8,9)10/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3,3,3-trifluoropropylamino)propanoate?
methyl 2-(3,3,3-trifluoropropylamino)propanoate has a molecular weight of 199.17 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3,3-trifluoropropylamino)propanoate is sourced from PubChem (CID 63226175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).