methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate

C10H10F3NO3 — CID 175477452

IUPACmethyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)C(F)F)c1N
InChIInChI=1S/C10H10F3NO3/c1-16-10(15)5-3-2-4-6(7(5)14)17-9(13)8(11)12/h2-4,8-9H,14H2,1H3
InChIKeyADMASXWIOHYPFF-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate

methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate (PubChem CID 175477452) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate
PubChem CID175477452
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate
SMILESCOC(=O)c1cccc(OC(F)C(F)F)c1N
InChIInChI=1S/C10H10F3NO3/c1-16-10(15)5-3-2-4-6(7(5)14)17-9(13)8(11)12/h2-4,8-9H,14H2,1H3
InChIKeyADMASXWIOHYPFF-UHFFFAOYSA-N
XLogP1.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(4-chloro-3-fluorophenoxy)benzoate
CID 82716287
methyl 2-amino-3-[2-(2-hydroxyethyl)phenoxy]benzoate
CID 107713839
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate (CID 175477452) is methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate is COC(=O)c1cccc(OC(F)C(F)F)c1N.
What is the InChIKey of methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate?
The InChIKey is ADMASXWIOHYPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-16-10(15)5-3-2-4-6(7(5)14)17-9(13)8(11)12/h2-4,8-9H,14H2,1H3.
What are the key properties of methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate?
methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate has a molecular weight of 249.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(1,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 175477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).