methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate

C13H17F2NO3 — CID 79840586

IUPACmethyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)CCO)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(5-6-17)7-16-10-4-3-9(13(18)19-2)11(14)12(10)15/h3-4,8,16-17H,5-7H2,1-2H3
InChIKeyDODNGEXZMHNJDW-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.18
Rot. Bonds6

About methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate

methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate (PubChem CID 79840586) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
PubChem CID79840586
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCC(C)CCO)c(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(5-6-17)7-16-10-4-3-9(13(18)19-2)11(14)12(10)15/h3-4,8,16-17H,5-7H2,1-2H3
InChIKeyDODNGEXZMHNJDW-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
CID 113282671
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
CID 115310836
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
CID 79835114

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate (CID 79840586) is methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate is COC(=O)c1ccc(NCC(C)CCO)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate?
The InChIKey is DODNGEXZMHNJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(5-6-17)7-16-10-4-3-9(13(18)19-2)11(14)12(10)15/h3-4,8,16-17H,5-7H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate?
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate has a molecular weight of 273.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate is sourced from PubChem (CID 79840586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).