2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13F3N2O4 — CID 79263707

IUPAC2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-8(9-4-2-3-5-10(9)17(20)21)16(6-11(18)19)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyWBIMSDLCULNEQL-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.60
Rot. Bonds6

About 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263707) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263707
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-8(9-4-2-3-5-10(9)17(20)21)16(6-11(18)19)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyWBIMSDLCULNEQL-UHFFFAOYSA-N
XLogP2.60
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[methyl-[1-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 65060790
2-[1-(4-methylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266261
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264175
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
2-[methyl-[1-(2-nitrophenyl)ethyl]amino]ethanol
CID 71348331
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-[carboxymethyl-[(1S)-1-naphthalen-1-ylethyl]amino]acetic acid
CID 118026822
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(2-nitrophenyl)propanedioic acid
CID 18413218
N'-methyl-N'-[1-(2-nitrophenyl)ethyl]ethane-1,2-diamine
CID 62682589

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263707) is 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(c1ccccc1[N+](=O)[O-])N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WBIMSDLCULNEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-8(9-4-2-3-5-10(9)17(20)21)16(6-11(18)19)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 306.24 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).