methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate

C11H13F2NO2 — CID 43731464

IUPACmethyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)C)c(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-6(2)14-10-4-7(11(15)16-3)8(12)5-9(10)13/h4-6,14H,1-3H3
InChIKeyYSLVGZPNIZVICZ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.57
Rot. Bonds3

About methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate

methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate (PubChem CID 43731464) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
PubChem CID43731464
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Namemethyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)C)c(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-6(2)14-10-4-7(11(15)16-3)8(12)5-9(10)13/h4-6,14H,1-3H3
InChIKeyYSLVGZPNIZVICZ-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 5-[1-(4-bromothiophen-2-yl)ethylamino]-2,4-difluorobenzoate
CID 107354164
methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
CID 62091574
methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
CID 79538034
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate (CID 43731464) is methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate is COC(=O)c1cc(NC(C)C)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate?
The InChIKey is YSLVGZPNIZVICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-6(2)14-10-4-7(11(15)16-3)8(12)5-9(10)13/h4-6,14H,1-3H3.
What are the key properties of methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate?
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate has a molecular weight of 229.23 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate is sourced from PubChem (CID 43731464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).