methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate

C8H11F6NO2 — CID 58405759

IUPACmethyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate
SMILESCOC(=O)C(CC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C8H11F6NO2/c1-17-6(16)5(4-8(12,13)14)15-3-2-7(9,10)11/h5,15H,2-4H2,1H3
InChIKeyBDUPTSDONSTROO-UHFFFAOYSA-N
MW267.17 g/mol
LogP2.02
Rot. Bonds5

About methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate

methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate (PubChem CID 58405759) has the molecular formula C8H11F6NO2 and a molecular weight of 267.17 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate
PubChem CID58405759
Molecular FormulaC8H11F6NO2
Molecular Weight267.17 g/mol
Exact Mass267.07
IUPAC Namemethyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate
SMILESCOC(=O)C(CC(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C8H11F6NO2/c1-17-6(16)5(4-8(12,13)14)15-3-2-7(9,10)11/h5,15H,2-4H2,1H3
InChIKeyBDUPTSDONSTROO-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate (CID 58405759) is methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate is COC(=O)C(CC(F)(F)F)NCCC(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate?
The InChIKey is BDUPTSDONSTROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO2/c1-17-6(16)5(4-8(12,13)14)15-3-2-7(9,10)11/h5,15H,2-4H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate?
methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate has a molecular weight of 267.17 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-2-(3,3,3-trifluoropropylamino)butanoate is sourced from PubChem (CID 58405759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).