2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H15F3N2O4 — CID 79263950

IUPAC2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C(C)NC(=O)N(CC(=O)O)CC(F)(F)F)o1
InChIInChI=1S/C12H15F3N2O4/c1-7-3-4-9(21-7)8(2)16-11(20)17(5-10(18)19)6-12(13,14)15/h3-4,8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNJNSTVXYWJVPLW-UHFFFAOYSA-N
MW308.26 g/mol
LogP2.31
Rot. Bonds5

About 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263950) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263950
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(C(C)NC(=O)N(CC(=O)O)CC(F)(F)F)o1
InChIInChI=1S/C12H15F3N2O4/c1-7-3-4-9(21-7)8(2)16-11(20)17(5-10(18)19)6-12(13,14)15/h3-4,8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyNJNSTVXYWJVPLW-UHFFFAOYSA-N
XLogP2.31
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 62491445
2-[3-ethylpentan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266133
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193
2-[carboxymethyl-[1-(5-methyl-1,3-oxazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 106389320
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
2,3-dimethyl-4-[1-(5-methylfuran-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 76993202
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
2-[acetyl(methyl)amino]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 47025995
2-hydroxy-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 104936607
2-[butan-2-yl-[1-(5-methylfuran-2-yl)ethyl]amino]acetic acid
CID 65058039
2-[(2,5-dimethylfuran-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990637
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]propanoic acid
CID 54958457

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263950) is 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(C(C)NC(=O)N(CC(=O)O)CC(F)(F)F)o1.
What is the InChIKey of 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NJNSTVXYWJVPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-7-3-4-9(21-7)8(2)16-11(20)17(5-10(18)19)6-12(13,14)15/h3-4,8H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylfuran-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).