(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

C11H16F3NO3 — CID 54875345

IUPAC(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+
InChIKeyGDILZNNNXDLCRP-AATRIKPKSA-N
MW267.25 g/mol
LogP2.21
Rot. Bonds6

About (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid

(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (PubChem CID 54875345) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
PubChem CID54875345
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+
InChIKeyGDILZNNNXDLCRP-AATRIKPKSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592998
2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 64592028
ethyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591828
3-methyl-5-oxo-5-[pentan-3-yl(2,2,2-trifluoroethyl)amino]pentanoic acid
CID 62965772
phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591515
2-amino-4-methoxy-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 62474315
(E)-4-[di(butan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663107
(2R)-2-amino-4-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
CID 93372320
3-[ethyl(2,2,2-trifluoroethyl)amino]prop-2-enoic acid
CID 79896869
(2R,5S)-5-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944891
3-(ethylamino)-2-methyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 55122690
1-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 54872186

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid (CID 54875345) is (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is CCC(CC)N(CC(F)(F)F)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
The InChIKey is GDILZNNNXDLCRP-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-8(4-2)15(7-11(12,13)14)9(16)5-6-10(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid?
(E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid has a molecular weight of 267.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid is sourced from PubChem (CID 54875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).