2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid

C17H12ClF3N2O6 — CID 70506068

IUPAC2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O6/c1-22(8-15(24)25)16(26)11-7-10(3-4-13(11)23(27)28)29-14-5-2-9(6-12(14)18)17(19,20)21/h2-7H,8H2,1H3,(H,24,25)
InChIKeyRMZCPDDFDQIMEB-UHFFFAOYSA-N
MW432.74 g/mol
LogP4.22
Rot. Bonds6

About 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid

2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid (PubChem CID 70506068) has the molecular formula C17H12ClF3N2O6 and a molecular weight of 432.74 g/mol. Its IUPAC name is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
PubChem CID70506068
Molecular FormulaC17H12ClF3N2O6
Molecular Weight432.74 g/mol
Exact Mass432.03
IUPAC Name2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClF3N2O6/c1-22(8-15(24)25)16(26)11-7-10(3-4-13(11)23(27)28)29-14-5-2-9(6-12(14)18)17(19,20)21/h2-7H,8H2,1H3,(H,24,25)
InChIKeyRMZCPDDFDQIMEB-UHFFFAOYSA-N
XLogP4.22
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.74
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
CID 173430012
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl isocyanate
CID 12893309

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid (CID 70506068) is 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid?
The InChIKey is RMZCPDDFDQIMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O6/c1-22(8-15(24)25)16(26)11-7-10(3-4-13(11)23(27)28)29-14-5-2-9(6-12(14)18)17(19,20)21/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid?
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid has a molecular weight of 432.74 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 70506068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).