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

C13H17F2NO2 — CID 43731449

IUPACmethyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-4-5-8(2)16-12-6-9(13(17)18-3)10(14)7-11(12)15/h6-8,16H,4-5H2,1-3H3
InChIKeyLLQPXEKFFXLOOE-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.35
Rot. Bonds5

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

methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate (PubChem CID 43731449) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
PubChem CID43731449
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1cc(C(=O)OC)c(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-4-5-8(2)16-12-6-9(13(17)18-3)10(14)7-11(12)15/h6-8,16H,4-5H2,1-3H3
InChIKeyLLQPXEKFFXLOOE-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
2,4-difluoro-5-(heptan-2-ylamino)benzamide
CID 43673685
methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
CID 79538034
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
2-amino-4-fluoro-5-(hexan-2-ylamino)benzamide
CID 62201221
methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2,4-difluoro-5-(1-thiophen-3-ylethylamino)benzoate
CID 62091574

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate (CID 43731449) is methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate is CCCC(C)Nc1cc(C(=O)OC)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate?
The InChIKey is LLQPXEKFFXLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-4-5-8(2)16-12-6-9(13(17)18-3)10(14)7-11(12)15/h6-8,16H,4-5H2,1-3H3.
What are the key properties of methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate?
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate has a molecular weight of 257.28 g/mol, XLogP of 3.35, 5 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-(pentan-2-ylamino)benzoate is sourced from PubChem (CID 43731449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).