methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate

C15H21F2NO2 — CID 115326260

IUPACmethyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
SMILESCOC(=O)c1ccc(NCCCCC(C)C)c(F)c1F
InChIInChI=1S/C15H21F2NO2/c1-10(2)6-4-5-9-18-12-8-7-11(15(19)20-3)13(16)14(12)17/h7-8,10,18H,4-6,9H2,1-3H3
InChIKeyQALDCUIBIHRFAA-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.99
Rot. Bonds7

About methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate

methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate (PubChem CID 115326260) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
PubChem CID115326260
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Namemethyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
SMILESCOC(=O)c1ccc(NCCCCC(C)C)c(F)c1F
InChIInChI=1S/C15H21F2NO2/c1-10(2)6-4-5-9-18-12-8-7-11(15(19)20-3)13(16)14(12)17/h7-8,10,18H,4-6,9H2,1-3H3
InChIKeyQALDCUIBIHRFAA-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
CID 115310836
methyl 2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzoate
CID 79834893
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

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate (CID 115326260) is methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate is COC(=O)c1ccc(NCCCCC(C)C)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate?
The InChIKey is QALDCUIBIHRFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-10(2)6-4-5-9-18-12-8-7-11(15(19)20-3)13(16)14(12)17/h7-8,10,18H,4-6,9H2,1-3H3.
What are the key properties of methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate?
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate has a molecular weight of 285.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate is sourced from PubChem (CID 115326260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).