2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C11H18F3NO2 — CID 77101660

IUPAC2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC=C(CC)C(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-6-15(8-11(12,13)14)7-5-9(4-2)10(16)17/h5H,3-4,6-8H2,1-2H3,(H,16,17)
InChIKeyWDUKXMKAIPRUGK-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.68
Rot. Bonds7

About 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 77101660) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID77101660
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC=C(CC)C(=O)O)CC(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-3-6-15(8-11(12,13)14)7-5-9(4-2)10(16)17/h5H,3-4,6-8H2,1-2H3,(H,16,17)
InChIKeyWDUKXMKAIPRUGK-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 62272694
2,2-dimethyl-6-[propyl(2,2,2-trifluoroethyl)amino]hexanoic acid
CID 106713942
2-ethyl-4-[ethyl(2-ethylbutyl)amino]but-2-enoic acid
CID 77101424
2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
CID 77100771
2-ethyl-4-[methyl(2-methylbutan-2-yl)amino]but-2-enoic acid
CID 77101675
N-(2-bromoethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901327
2-ethyl-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)but-2-enoic acid
CID 102721459
2-[decyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266101
methyl 2,2-dimethyl-3-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 112752243
2-ethyl-4-(1,1,1-trifluoropropan-2-yloxy)but-2-enoic acid
CID 77102470
4-[butan-2-yl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100757
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901329

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 77101660) is 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CCCN(CC=C(CC)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is WDUKXMKAIPRUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-3-6-15(8-11(12,13)14)7-5-9(4-2)10(16)17/h5H,3-4,6-8H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 77101660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).