methyl 2-amino-6-(2,2-difluoroethoxy)benzoate

C10H11F2NO3 — CID 107341765

IUPACmethyl 2-amino-6-(2,2-difluoroethoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCC(F)F
InChIInChI=1S/C10H11F2NO3/c1-15-10(14)9-6(13)3-2-4-7(9)16-5-8(11)12/h2-4,8H,5,13H2,1H3
InChIKeyLVRIEKOXFBNANI-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-amino-6-(2,2-difluoroethoxy)benzoate

methyl 2-amino-6-(2,2-difluoroethoxy)benzoate (PubChem CID 107341765) has the molecular formula C10H11F2NO3 and a molecular weight of 231.20 g/mol. Its IUPAC name is methyl 2-amino-6-(2,2-difluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(2,2-difluoroethoxy)benzoate
PubChem CID107341765
Molecular FormulaC10H11F2NO3
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Namemethyl 2-amino-6-(2,2-difluoroethoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCC(F)F
InChIInChI=1S/C10H11F2NO3/c1-15-10(14)9-6(13)3-2-4-7(9)16-5-8(11)12/h2-4,8H,5,13H2,1H3
InChIKeyLVRIEKOXFBNANI-UHFFFAOYSA-N
XLogP1.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.70
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-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(3-hydroxybutoxy)benzoate
CID 107341826
methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
CID 62879964
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoate
CID 107341890
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(2,2-difluoroethoxy)benzoate?
The IUPAC name of methyl 2-amino-6-(2,2-difluoroethoxy)benzoate (CID 107341765) is methyl 2-amino-6-(2,2-difluoroethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-(2,2-difluoroethoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-(2,2-difluoroethoxy)benzoate is COC(=O)c1c(N)cccc1OCC(F)F.
What is the InChIKey of methyl 2-amino-6-(2,2-difluoroethoxy)benzoate?
The InChIKey is LVRIEKOXFBNANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3/c1-15-10(14)9-6(13)3-2-4-7(9)16-5-8(11)12/h2-4,8H,5,13H2,1H3.
What are the key properties of methyl 2-amino-6-(2,2-difluoroethoxy)benzoate?
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate has a molecular weight of 231.20 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(2,2-difluoroethoxy)benzoate is sourced from PubChem (CID 107341765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).