3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C21H22F3NO6 — CID 167920971

IUPAC3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(N)cc(-c2ccccc2OCC2CCOC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO4.C2HF3O2/c1-12-16(19(21)22)8-14(9-17(12)20)15-4-2-3-5-18(15)24-11-13-6-7-23-10-13;3-2(4,5)1(6)7/h2-5,8-9,13H,6-7,10-11,20H2,1H3,(H,21,22);(H,6,7)
InChIKeyCSYPKPZJRRFGGX-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.99
Rot. Bonds5

About 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167920971) has the molecular formula C21H22F3NO6 and a molecular weight of 441.40 g/mol. Its IUPAC name is 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID167920971
Molecular FormulaC21H22F3NO6
Molecular Weight441.40 g/mol
Exact Mass441.14
IUPAC Name3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1c(N)cc(-c2ccccc2OCC2CCOC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO4.C2HF3O2/c1-12-16(19(21)22)8-14(9-17(12)20)15-4-2-3-5-18(15)24-11-13-6-7-23-10-13;3-2(4,5)1(6)7/h2-5,8-9,13H,6-7,10-11,20H2,1H3,(H,21,22);(H,6,7)
InChIKeyCSYPKPZJRRFGGX-UHFFFAOYSA-N
XLogP3.99
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 167920971) is 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1c(N)cc(-c2ccccc2OCC2CCOC2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CSYPKPZJRRFGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4.C2HF3O2/c1-12-16(19(21)22)8-14(9-17(12)20)15-4-2-3-5-18(15)24-11-13-6-7-23-10-13;3-2(4,5)1(6)7/h2-5,8-9,13H,6-7,10-11,20H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 441.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167920971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).