methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate

C14H20F2N2O2 — CID 115310836

IUPACmethyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)(CN)C(C)C)c(F)c1F
InChIInChI=1S/C14H20F2N2O2/c1-8(2)14(3,7-17)18-10-6-5-9(13(19)20-4)11(15)12(10)16/h5-6,8,18H,7,17H2,1-4H3
InChIKeyYKAHNDRNGUFEGK-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.54
Rot. Bonds5

About methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate

methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate (PubChem CID 115310836) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
PubChem CID115310836
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Namemethyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(NC(C)(CN)C(C)C)c(F)c1F
InChIInChI=1S/C14H20F2N2O2/c1-8(2)14(3,7-17)18-10-6-5-9(13(19)20-4)11(15)12(10)16/h5-6,8,18H,7,17H2,1-4H3
InChIKeyYKAHNDRNGUFEGK-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate?
The IUPAC name of methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate (CID 115310836) is methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate is COC(=O)c1ccc(NC(C)(CN)C(C)C)c(F)c1F.
What is the InChIKey of methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate?
The InChIKey is YKAHNDRNGUFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-8(2)14(3,7-17)18-10-6-5-9(13(19)20-4)11(15)12(10)16/h5-6,8,18H,7,17H2,1-4H3.
What are the key properties of methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate?
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate has a molecular weight of 286.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate is sourced from PubChem (CID 115310836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).