methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate

C11H9F3N2O5 — CID 121223954

IUPACmethyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O5/c1-21-9(17)6-15(10(18)11(12,13)14)7-3-2-4-8(5-7)16(19)20/h2-5H,6H2,1H3
InChIKeyPBTQHRYHWMMZLV-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate

methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate (PubChem CID 121223954) has the molecular formula C11H9F3N2O5 and a molecular weight of 306.20 g/mol. Its IUPAC name is methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
PubChem CID121223954
Molecular FormulaC11H9F3N2O5
Molecular Weight306.20 g/mol
Exact Mass306.05
IUPAC Namemethyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate
SMILESCOC(=O)CN(C(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O5/c1-21-9(17)6-15(10(18)11(12,13)14)7-3-2-4-8(5-7)16(19)20/h2-5H,6H2,1H3
InChIKeyPBTQHRYHWMMZLV-UHFFFAOYSA-N
XLogP1.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
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

methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N-(2,3-dihydrothiophen-2-ylmethyl)-2,2,2-trifluoro-N-(3-nitrophenyl)acetamide
CID 89298994
methyl 2-[(6-methoxynaphthalen-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 23091390
tert-butyl N-[2-(dimethylamino)-2-oxoethyl]-N-(3-nitrophenyl)carbamate
CID 19104095
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The IUPAC name of methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate (CID 121223954) is methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate.
What is the SMILES notation for methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The canonical SMILES for methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate is COC(=O)CN(C(=O)C(F)(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
The InChIKey is PBTQHRYHWMMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O5/c1-21-9(17)6-15(10(18)11(12,13)14)7-3-2-4-8(5-7)16(19)20/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate?
methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate has a molecular weight of 306.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitro-N-(2,2,2-trifluoroacetyl)anilino)acetate is sourced from PubChem (CID 121223954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).