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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Related Compounds

methyl 3,3-bis(diethylamino)-2,3-difluoropropanoate
CID 12698016
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114
methyl 3,3,3-trifluoro-2-(hydroxymethyl)propanoate
CID 84717436
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
4-(diethylamino)-3,4,4-trifluorobutan-1-ol
CID 141498604
methyl 4,4,4-trifluoro-2-(trifluoromethyl)butanoate
CID 23236316
methyl 3,3-difluoro-2-(hydroxymethyl)propanoate
CID 84716544
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891

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).