2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H12F4N2O3 — CID 79262697

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1cccc(F)c1)CC(F)(F)F
InChIInChI=1S/C12H12F4N2O3/c13-8-2-1-3-9(4-8)17-10(19)5-18(6-11(20)21)7-12(14,15)16/h1-4H,5-7H2,(H,17,19)(H,20,21)
InChIKeyBVLCECRKJSUMKZ-UHFFFAOYSA-N
MW308.23 g/mol
LogP1.71
Rot. Bonds6

About 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262697) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262697
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1cccc(F)c1)CC(F)(F)F
InChIInChI=1S/C12H12F4N2O3/c13-8-2-1-3-9(4-8)17-10(19)5-18(6-11(20)21)7-12(14,15)16/h1-4H,5-7H2,(H,17,19)(H,20,21)
InChIKeyBVLCECRKJSUMKZ-UHFFFAOYSA-N
XLogP1.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(3-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 107440293
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N-(3-fluorophenyl)acetamide
CID 78962382
2-[cyclopropylmethyl-[3-(3-fluoroanilino)-3-oxopropyl]amino]acetic acid
CID 43656451
4,4,4-trifluoro-N-(3-fluorophenyl)-3-oxobutanamide
CID 11391010
2-[ethyl(2-methylprop-2-enyl)amino]-N-(3-fluorophenyl)acetamide
CID 78787752
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
N-[2-(3-fluoroanilino)-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 17393016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262697) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(=O)Nc1cccc(F)c1)CC(F)(F)F.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BVLCECRKJSUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c13-8-2-1-3-9(4-8)17-10(19)5-18(6-11(20)21)7-12(14,15)16/h1-4H,5-7H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.23 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).