methyl 3-(ethylamino)-4,4,4-trifluorobutanoate

C7H12F3NO2 — CID 88589086

IUPACmethyl 3-(ethylamino)-4,4,4-trifluorobutanoate
SMILESCCNC(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-11-5(7(8,9)10)4-6(12)13-2/h5,11H,3-4H2,1-2H3
InChIKeyFKCVRXUALBJCOI-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.09
Rot. Bonds4

About methyl 3-(ethylamino)-4,4,4-trifluorobutanoate

methyl 3-(ethylamino)-4,4,4-trifluorobutanoate (PubChem CID 88589086) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 3-(ethylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl 3-(ethylamino)-4,4,4-trifluorobutanoate
PubChem CID88589086
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-(ethylamino)-4,4,4-trifluorobutanoate
SMILESCCNC(CC(=O)OC)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-11-5(7(8,9)10)4-6(12)13-2/h5,11H,3-4H2,1-2H3
InChIKeyFKCVRXUALBJCOI-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of methyl 3-(ethylamino)-4,4,4-trifluorobutanoate (CID 88589086) is methyl 3-(ethylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl 3-(ethylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl 3-(ethylamino)-4,4,4-trifluorobutanoate is CCNC(CC(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 3-(ethylamino)-4,4,4-trifluorobutanoate?
The InChIKey is FKCVRXUALBJCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-3-11-5(7(8,9)10)4-6(12)13-2/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-(ethylamino)-4,4,4-trifluorobutanoate?
methyl 3-(ethylamino)-4,4,4-trifluorobutanoate 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 3-(ethylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 88589086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).