methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate

C11H13F2NO3 — CID 62879964

IUPACmethyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
SMILESCOC(=O)c1c(N)ccc(C)c1OCC(F)F
InChIInChI=1S/C11H13F2NO3/c1-6-3-4-7(14)9(11(15)16-2)10(6)17-5-8(12)13/h3-4,8H,5,14H2,1-2H3
InChIKeyQBKTWAIGLZAIOS-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.01
Rot. Bonds4

About methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate

methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate (PubChem CID 62879964) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
PubChem CID62879964
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Namemethyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
SMILESCOC(=O)c1c(N)ccc(C)c1OCC(F)F
InChIInChI=1S/C11H13F2NO3/c1-6-3-4-7(14)9(11(15)16-2)10(6)17-5-8(12)13/h3-4,8H,5,14H2,1-2H3
InChIKeyQBKTWAIGLZAIOS-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate 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 methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate?
The IUPAC name of methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate (CID 62879964) is methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate.
What is the SMILES notation for methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate?
The canonical SMILES for methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate is COC(=O)c1c(N)ccc(C)c1OCC(F)F.
What is the InChIKey of methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate?
The InChIKey is QBKTWAIGLZAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6-3-4-7(14)9(11(15)16-2)10(6)17-5-8(12)13/h3-4,8H,5,14H2,1-2H3.
What are the key properties of methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate?
methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate has a molecular weight of 245.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate is sourced from PubChem (CID 62879964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).