propan-2-yl 2-amino-4,5-difluorobenzoate

C10H11F2NO2 — CID 60835801

IUPACpropan-2-yl 2-amino-4,5-difluorobenzoate
SMILESCC(C)OC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C10H11F2NO2/c1-5(2)15-10(14)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3
InChIKeyJCCLYODBKLOISW-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.11
Rot. Bonds2

About propan-2-yl 2-amino-4,5-difluorobenzoate

propan-2-yl 2-amino-4,5-difluorobenzoate (PubChem CID 60835801) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is propan-2-yl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-4,5-difluorobenzoate
PubChem CID60835801
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namepropan-2-yl 2-amino-4,5-difluorobenzoate
SMILESCC(C)OC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C10H11F2NO2/c1-5(2)15-10(14)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3
InChIKeyJCCLYODBKLOISW-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-amino-3-fluoro-5-methylbenzoate
CID 60835805
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 54924505
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
propan-2-yl 3-amino-6-bromo-5-fluoropyridine-2-carboxylate
CID 141395884
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
CID 114278221
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
propan-2-yl 2-amino-3-chloro-5-fluorobenzoate
CID 60837142

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-4,5-difluorobenzoate?
The IUPAC name of propan-2-yl 2-amino-4,5-difluorobenzoate (CID 60835801) is propan-2-yl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for propan-2-yl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for propan-2-yl 2-amino-4,5-difluorobenzoate is CC(C)OC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of propan-2-yl 2-amino-4,5-difluorobenzoate?
The InChIKey is JCCLYODBKLOISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-5(2)15-10(14)6-3-7(11)8(12)4-9(6)13/h3-5H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-4,5-difluorobenzoate?
propan-2-yl 2-amino-4,5-difluorobenzoate has a molecular weight of 215.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 60835801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).