2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H10F4N2O2 — CID 107882941

IUPAC2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4N2O2/c13-10-2-1-8(3-9(10)4-17)5-18(6-11(19)20)7-12(14,15)16/h1-3H,5-7H2,(H,19,20)
InChIKeyBKXGAMUENYIDIF-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.15
Rot. Bonds5

About 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107882941) has the molecular formula C12H10F4N2O2 and a molecular weight of 290.22 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107882941
Molecular FormulaC12H10F4N2O2
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Name2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4N2O2/c13-10-2-1-8(3-9(10)4-17)5-18(6-11(19)20)7-12(14,15)16/h1-3H,5-7H2,(H,19,20)
InChIKeyBKXGAMUENYIDIF-UHFFFAOYSA-N
XLogP2.15
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[furan-3-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266796
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 103758312

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107882941) is 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is N#Cc1cc(CN(CC(=O)O)CC(F)(F)F)ccc1F.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BKXGAMUENYIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O2/c13-10-2-1-8(3-9(10)4-17)5-18(6-11(19)20)7-12(14,15)16/h1-3H,5-7H2,(H,19,20).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 290.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107882941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).