4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H18F3NO3 — CID 76992736

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h4-7H2,1-3H3,(H,18,19)
InChIKeyXPGCVTJOQCHMNT-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.60
Rot. Bonds6

About 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992736) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992736
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h4-7H2,1-3H3,(H,18,19)
InChIKeyXPGCVTJOQCHMNT-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.60
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

2,3-Dimethyl-4-oxo-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
CID 76991386
2,3-Dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
2,3-Dimethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 76991764
2,3-Dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
CID 76991792
2,3-Dimethyl-4-oxo-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 76992163
4-[[2-(Dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992523
4-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609
2,3-Dimethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76992737
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992837
4-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992916
2,3-Dimethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobut-2-enoic acid
CID 76992958
2,3-Dimethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]but-2-enoic acid
CID 76993003

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992736) is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCCCN(CC(F)(F)F)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XPGCVTJOQCHMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-5-6-16(7-12(13,14)15)10(17)8(2)9(3)11(18)19/h4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).