2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3NO4 — CID 78990637

IUPAC2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)o1
InChIInChI=1S/C11H12F3NO4/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyVFYSWPOUDZNXBY-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.99
Rot. Bonds4

About 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990637) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990637
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)o1
InChIInChI=1S/C11H12F3NO4/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17)
InChIKeyVFYSWPOUDZNXBY-UHFFFAOYSA-N
XLogP1.99
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-dimethylthiophene-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990159
2-[(2-fluoro-3-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81481850
2-[cyclopropyl-(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
CID 54945910
2-[(1,5-dimethylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78925294
2-[(2,5-dichlorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990430
2,5-dimethyl-N,N-bis(2-methylpropyl)furan-3-carboxamide
CID 86978108
2-[(2-fluorobenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990578
2-[(2-chloro-5-hydroxybenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106500354
2-[(5-chlorofuran-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990162
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81322907
2-[(5-ethylthiophene-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258299
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106374987

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990637) is 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)CC(F)(F)F)c(C)o1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VFYSWPOUDZNXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-6-3-8(7(2)19-6)10(18)15(4-9(16)17)5-11(12,13)14/h3H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 279.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).