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

C11H13F2NO2 — CID 104700517

IUPACbutan-2-yl 4-amino-2,5-difluorobenzoate
SMILESCCC(C)OC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C11H13F2NO2/c1-3-6(2)16-11(15)7-4-9(13)10(14)5-8(7)12/h4-6H,3,14H2,1-2H3
InChIKeyXTAPXSAGONGXJO-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.50
Rot. Bonds3

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

butan-2-yl 4-amino-2,5-difluorobenzoate (PubChem CID 104700517) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is butan-2-yl 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Namebutan-2-yl 4-amino-2,5-difluorobenzoate
PubChem CID104700517
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namebutan-2-yl 4-amino-2,5-difluorobenzoate
SMILESCCC(C)OC(=O)c1cc(F)c(N)cc1F
InChIInChI=1S/C11H13F2NO2/c1-3-6(2)16-11(15)7-4-9(13)10(14)5-8(7)12/h4-6H,3,14H2,1-2H3
InChIKeyXTAPXSAGONGXJO-UHFFFAOYSA-N
XLogP2.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.50
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

2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
CID 83039780
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
2-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
butan-2-yl 2-amino-6-fluorobenzoate
CID 60904386
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-amino-2,5-difluorobenzoate
CID 104700324
pentan-2-yl 2-amino-4-bromo-5-fluorobenzoate
CID 114278221
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-amino-2,5-difluorobenzoate?
The IUPAC name of butan-2-yl 4-amino-2,5-difluorobenzoate (CID 104700517) is butan-2-yl 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for butan-2-yl 4-amino-2,5-difluorobenzoate?
The canonical SMILES for butan-2-yl 4-amino-2,5-difluorobenzoate is CCC(C)OC(=O)c1cc(F)c(N)cc1F.
What is the InChIKey of butan-2-yl 4-amino-2,5-difluorobenzoate?
The InChIKey is XTAPXSAGONGXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-6(2)16-11(15)7-4-9(13)10(14)5-8(7)12/h4-6H,3,14H2,1-2H3.
What are the key properties of butan-2-yl 4-amino-2,5-difluorobenzoate?
butan-2-yl 4-amino-2,5-difluorobenzoate has a molecular weight of 229.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).