methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate

C14H19F2NO3 — CID 106162114

IUPACmethyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCCCC(C)CO)c(F)c1F
InChIInChI=1S/C14H19F2NO3/c1-9(8-18)4-3-7-17-11-6-5-10(14(19)20-2)12(15)13(11)16/h5-6,9,17-18H,3-4,7-8H2,1-2H3
InChIKeyLOVIUYVWGLDBBL-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.57
Rot. Bonds7

About methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate

methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate (PubChem CID 106162114) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
PubChem CID106162114
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Namemethyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NCCCC(C)CO)c(F)c1F
InChIInChI=1S/C14H19F2NO3/c1-9(8-18)4-3-7-17-11-6-5-10(14(19)20-2)12(15)13(11)16/h5-6,9,17-18H,3-4,7-8H2,1-2H3
InChIKeyLOVIUYVWGLDBBL-UHFFFAOYSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 79838074
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
CID 106154587
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate (CID 106162114) is methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate is COC(=O)c1ccc(NCCCC(C)CO)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate?
The InChIKey is LOVIUYVWGLDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-9(8-18)4-3-7-17-11-6-5-10(14(19)20-2)12(15)13(11)16/h5-6,9,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate?
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate has a molecular weight of 287.31 g/mol, XLogP of 2.57, 7 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-[(5-hydroxy-4-methylpentyl)amino]benzoate is sourced from PubChem (CID 106162114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).