methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate

C12H15F2NO3 — CID 79838264

IUPACmethyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
SMILESCOCC(C)Nc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-7(6-17-2)15-9-5-4-8(12(16)18-3)10(13)11(9)14/h4-5,7,15H,6H2,1-3H3
InChIKeyAHTQTQWHSNIAFR-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.20
Rot. Bonds5

About methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate

methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate (PubChem CID 79838264) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
PubChem CID79838264
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Namemethyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
SMILESCOCC(C)Nc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C12H15F2NO3/c1-7(6-17-2)15-9-5-4-8(12(16)18-3)10(13)11(9)14/h4-5,7,15H,6H2,1-3H3
InChIKeyAHTQTQWHSNIAFR-UHFFFAOYSA-N
XLogP2.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
methyl 2,3-difluoro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoate
CID 79834904
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 4-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2,3-difluorobenzoate
CID 115310836
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate (CID 79838264) is methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate is COCC(C)Nc1ccc(C(=O)OC)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate?
The InChIKey is AHTQTQWHSNIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-7(6-17-2)15-9-5-4-8(12(16)18-3)10(13)11(9)14/h4-5,7,15H,6H2,1-3H3.
What are the key properties of methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate?
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate has a molecular weight of 259.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate is sourced from PubChem (CID 79838264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).