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

C9H12F3NO3 — CID 60949423

IUPAC(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-2-5-13(6-9(10,11)12)7(14)3-4-8(15)16/h3-4H,2,5-6H2,1H3,(H,15,16)/b4-3+
InChIKeyKBCWFFKJEHELDF-ONEGZZNKSA-N
MW239.19 g/mol
LogP1.43
Rot. Bonds5

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

(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 60949423) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID60949423
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-2-5-13(6-9(10,11)12)7(14)3-4-8(15)16/h3-4H,2,5-6H2,1H3,(H,15,16)/b4-3+
InChIKeyKBCWFFKJEHELDF-ONEGZZNKSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.43
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

N,N-Diethylmaleamic acid
CID 1678749
(2E)-4-(methyl(2,2,2-trifluoroethyl)amino)but-2-enoic acid hydrochloride
CID 119032096
(E)-4-[methyl(3,3,3-trifluoropropyl)amino]but-2-enoic acid
CID 65537655
(Z)-4-(dibutylamino)-4-oxobut-2-enoic acid
CID 5354431
(2Z)-3-(Dipropylcarbamoyl)prop-2-enoic acid
CID 45022777
(E)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663114
(E)-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
CID 43580109
(E)-4-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54874608
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 54875345
(E)-4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875373
(E)-4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875529
(E)-4-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 54875536

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 60949423) is (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CCCN(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is KBCWFFKJEHELDF-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-2-5-13(6-9(10,11)12)7(14)3-4-8(15)16/h3-4H,2,5-6H2,1H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 60949423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).