methyl 3-(diethylamino)-2,3,3-trifluoropropanoate

C8H14F3NO2 — CID 134893756

IUPACmethyl 3-(diethylamino)-2,3,3-trifluoropropanoate
SMILESCCN(CC)C(F)(F)C(F)C(=O)OC
InChIInChI=1S/C8H14F3NO2/c1-4-12(5-2)8(10,11)6(9)7(13)14-3/h6H,4-5H2,1-3H3
InChIKeyXYJIJDCDAPHMBY-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.43
Rot. Bonds5

About methyl 3-(diethylamino)-2,3,3-trifluoropropanoate

methyl 3-(diethylamino)-2,3,3-trifluoropropanoate (PubChem CID 134893756) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 3-(diethylamino)-2,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 3-(diethylamino)-2,3,3-trifluoropropanoate
PubChem CID134893756
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 3-(diethylamino)-2,3,3-trifluoropropanoate
SMILESCCN(CC)C(F)(F)C(F)C(=O)OC
InChIInChI=1S/C8H14F3NO2/c1-4-12(5-2)8(10,11)6(9)7(13)14-3/h6H,4-5H2,1-3H3
InChIKeyXYJIJDCDAPHMBY-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylamino)-2,3,3-trifluoropropanoate?
The IUPAC name of methyl 3-(diethylamino)-2,3,3-trifluoropropanoate (CID 134893756) is methyl 3-(diethylamino)-2,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 3-(diethylamino)-2,3,3-trifluoropropanoate?
The canonical SMILES for methyl 3-(diethylamino)-2,3,3-trifluoropropanoate is CCN(CC)C(F)(F)C(F)C(=O)OC.
What is the InChIKey of methyl 3-(diethylamino)-2,3,3-trifluoropropanoate?
The InChIKey is XYJIJDCDAPHMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-4-12(5-2)8(10,11)6(9)7(13)14-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-(diethylamino)-2,3,3-trifluoropropanoate?
methyl 3-(diethylamino)-2,3,3-trifluoropropanoate has a molecular weight of 213.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylamino)-2,3,3-trifluoropropanoate is sourced from PubChem (CID 134893756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).