ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate

C9H13F6NO3 — CID 102722829

IUPACethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
SMILESCCOC(=O)C(COC(C(F)(F)F)C(F)(F)F)NC
InChIInChI=1S/C9H13F6NO3/c1-3-18-6(17)5(16-2)4-19-7(8(10,11)12)9(13,14)15/h5,7,16H,3-4H2,1-2H3
InChIKeyPGJBDQMBMODQME-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.65
Rot. Bonds6

About ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate

ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate (PubChem CID 102722829) has the molecular formula C9H13F6NO3 and a molecular weight of 297.20 g/mol. Its IUPAC name is ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
PubChem CID102722829
Molecular FormulaC9H13F6NO3
Molecular Weight297.20 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate
SMILESCCOC(=O)C(COC(C(F)(F)F)C(F)(F)F)NC
InChIInChI=1S/C9H13F6NO3/c1-3-18-6(17)5(16-2)4-19-7(8(10,11)12)9(13,14)15/h5,7,16H,3-4H2,1-2H3
InChIKeyPGJBDQMBMODQME-UHFFFAOYSA-N
XLogP1.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 102722884
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanamide
CID 102722798
ethyl 3-(1-ethoxypropan-2-yloxy)-2-(methylamino)propanoate
CID 103489818
methyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 102722814
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 4-[ethyl(propyl)amino]-2-(methylamino)butanoate
CID 63028830
ethyl (2R)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate?
The IUPAC name of ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate (CID 102722829) is ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate?
The canonical SMILES for ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate is CCOC(=O)C(COC(C(F)(F)F)C(F)(F)F)NC.
What is the InChIKey of ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate?
The InChIKey is PGJBDQMBMODQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO3/c1-3-18-6(17)5(16-2)4-19-7(8(10,11)12)9(13,14)15/h5,7,16H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate?
ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate has a molecular weight of 297.20 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(methylamino)propanoate is sourced from PubChem (CID 102722829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).