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

C9H14F3NO3 — CID 12506159

IUPACmethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
SMILESCCN(CC)C(=O)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-13(5-2)7(14)6(8(15)16-3)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyLPSWSZDVTITDFF-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.21
Rot. Bonds4

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

methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate (PubChem CID 12506159) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
PubChem CID12506159
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
SMILESCCN(CC)C(=O)C(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-13(5-2)7(14)6(8(15)16-3)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyLPSWSZDVTITDFF-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 13948151
Methyl 3-(2,2,2-Trifluoro-N-methylacetamido)propanoate
CID 61587355
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
2-Methyl-N-(2,2,2-trifluoro-ethyl)-malonamic acid ethyl ester
CID 86760353
Methyl 3-[ethyl-(2-fluoroacetyl)amino]propanoate
CID 88918928
Methyl 3-[(3-methoxy-3-oxopropyl)-(1,1,1-trifluoropropan-2-yl)amino]-3-oxopropanoate
CID 117896777
methyl (2S)-3-[fluoromethyl(methyl)amino]-2-methyl-3-oxopropanoate
CID 126669201
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
Ethyl 3-[(3-ethoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoate
CID 154674222
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4-difluorobutanoate
CID 162686853
Ethyl 2-[[(3-ethoxy-3-oxopropanoyl)-methylamino]methyl]-4,4,4-trifluorobutanoate
CID 162686857
Ethyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate
CID 12506160

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate (CID 12506159) is methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate is CCN(CC)C(=O)C(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
The InChIKey is LPSWSZDVTITDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-13(5-2)7(14)6(8(15)16-3)9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate?
methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate has a molecular weight of 241.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylcarbamoyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 12506159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).