2-methylbutyl 5-amino-2,4-difluorobenzoate

C12H15F2NO2 — CID 55036956

IUPAC2-methylbutyl 5-amino-2,4-difluorobenzoate
SMILESCCC(C)COC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-7(2)6-17-12(16)8-4-11(15)10(14)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3
InChIKeyISLNEUOLWXICAF-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.75
Rot. Bonds4

About 2-methylbutyl 5-amino-2,4-difluorobenzoate

2-methylbutyl 5-amino-2,4-difluorobenzoate (PubChem CID 55036956) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-methylbutyl 5-amino-2,4-difluorobenzoate.

Molecular Properties

Compound Name2-methylbutyl 5-amino-2,4-difluorobenzoate
PubChem CID55036956
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-methylbutyl 5-amino-2,4-difluorobenzoate
SMILESCCC(C)COC(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-7(2)6-17-12(16)8-4-11(15)10(14)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3
InChIKeyISLNEUOLWXICAF-UHFFFAOYSA-N
XLogP2.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.75
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-propan-2-yloxyethyl 5-amino-2,4-difluorobenzoate
CID 61278271
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
4-methoxybutyl 5-amino-2,4-difluorobenzoate
CID 113437092
(1-ethoxy-1-oxopentan-2-yl) 5-amino-2,4-difluorobenzoate
CID 83039780
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
5-amino-2,4-difluoro-N,N-bis(2-methylpropyl)benzamide
CID 61094085
[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
CID 54464410
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
2-methylbutyl 2-methylsulfanylbenzoate
CID 91721129
2-methylbutyl 2-(3-fluoro-4-hydroxyphenyl)benzoate
CID 70358639
2-methylbutyl 2-ethylbenzoate
CID 175585284
[4-(methylamino)-4-oxobutyl] 5-amino-2,4-difluorobenzoate
CID 63891251

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 5-amino-2,4-difluorobenzoate?
The IUPAC name of 2-methylbutyl 5-amino-2,4-difluorobenzoate (CID 55036956) is 2-methylbutyl 5-amino-2,4-difluorobenzoate.
What is the SMILES notation for 2-methylbutyl 5-amino-2,4-difluorobenzoate?
The canonical SMILES for 2-methylbutyl 5-amino-2,4-difluorobenzoate is CCC(C)COC(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 2-methylbutyl 5-amino-2,4-difluorobenzoate?
The InChIKey is ISLNEUOLWXICAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-3-7(2)6-17-12(16)8-4-11(15)10(14)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3.
What are the key properties of 2-methylbutyl 5-amino-2,4-difluorobenzoate?
2-methylbutyl 5-amino-2,4-difluorobenzoate has a molecular weight of 243.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 5-amino-2,4-difluorobenzoate is sourced from PubChem (CID 55036956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).