ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate

C9H17F3N2O2 — CID 539884

IUPACethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate
SMILESCCCNC(NC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-4-6-14-8(13-3,9(10,11)12)7(15)16-5-2/h13-14H,4-6H2,1-3H3
InChIKeyJLSNMSCICNDGMG-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.03
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate

ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate (PubChem CID 539884) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate
PubChem CID539884
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Nameethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate
SMILESCCCNC(NC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-4-6-14-8(13-3,9(10,11)12)7(15)16-5-2/h13-14H,4-6H2,1-3H3
InChIKeyJLSNMSCICNDGMG-UHFFFAOYSA-N
XLogP1.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
Ethyl 2-acetamido-2-(butylamino)-3,3,3-trifluoropropionate
CID 597945
Ethyl 2-butylamino-2-butyramido-3,3,3-trifluoropropionate
CID 597946
Ethyl 2-acetamido-2-(diethylamino)-3,3,3-trifluoropropionate
CID 597947
Ethyl 2-acetamido-3,3,3-trifluoro-2-(isobutylamino)propionate
CID 540064
Ethyl 2-sec-butylamino-2-butyramido-3,3,3-trifluoropropionate
CID 541589
Ethyl 2-acetamido-2-(sec-butylamino)-3,3,3-trifluoropropionate
CID 541884
Ethyl 2-butyramido-3,3,3-trifluoro-2-(propylamino)propionate
CID 593103
Ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
CID 87277308
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884768
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884769

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate (CID 539884) is ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate is CCCNC(NC)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate?
The InChIKey is JLSNMSCICNDGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-4-6-14-8(13-3,9(10,11)12)7(15)16-5-2/h13-14H,4-6H2,1-3H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate has a molecular weight of 242.24 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(methylamino)-2-(propylamino)propanoate is sourced from PubChem (CID 539884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).