2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate

C12H15F2NO3 — CID 79772784

IUPAC2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate
SMILESCC(C)OCCOC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C12H15F2NO3/c1-7(2)17-5-6-18-12(16)10-8(13)3-4-9(15)11(10)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyGYKNCXSRQHAMCL-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.13
Rot. Bonds5

About 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate

2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate (PubChem CID 79772784) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate
PubChem CID79772784
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate
SMILESCC(C)OCCOC(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C12H15F2NO3/c1-7(2)17-5-6-18-12(16)10-8(13)3-4-9(15)11(10)14/h3-4,7H,5-6,15H2,1-2H3
InChIKeyGYKNCXSRQHAMCL-UHFFFAOYSA-N
XLogP2.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 79773150
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
3-amino-2,6-difluoro-N-(2-methoxyethyl)-N-(2-methylpropyl)benzamide
CID 79773295
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
propan-2-yl 3-amino-2-chloro-6-fluorobenzoate
CID 135395557
2-(2-methylpropoxy)ethyl 2,6-difluoro-3-nitrobenzoate
CID 107123632
1-(3-amino-2,6-difluorophenyl)-2-chloroethanone
CID 171017114

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate (CID 79772784) is 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate is CC(C)OCCOC(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate?
The InChIKey is GYKNCXSRQHAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-7(2)17-5-6-18-12(16)10-8(13)3-4-9(15)11(10)14/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate?
2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate has a molecular weight of 259.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-amino-2,6-difluorobenzoate is sourced from PubChem (CID 79772784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).