methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate

C13H17F2NO2 — CID 79837973

IUPACmethyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-4-5-8(2)16-10-7-6-9(13(17)18-3)11(14)12(10)15/h6-8,16H,4-5H2,1-3H3
InChIKeyUAWSTNIWEGNYPQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.35
Rot. Bonds5

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

methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate (PubChem CID 79837973) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
PubChem CID79837973
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
SMILESCCCC(C)Nc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C13H17F2NO2/c1-4-5-8(2)16-10-7-6-9(13(17)18-3)11(14)12(10)15/h6-8,16H,4-5H2,1-3H3
InChIKeyUAWSTNIWEGNYPQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate?
The IUPAC name of methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate (CID 79837973) is methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate is CCCC(C)Nc1ccc(C(=O)OC)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate?
The InChIKey is UAWSTNIWEGNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-4-5-8(2)16-10-7-6-9(13(17)18-3)11(14)12(10)15/h6-8,16H,4-5H2,1-3H3.
What are the key properties of methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate?
methyl 2,3-difluoro-4-(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 2,3-difluoro-4-(pentan-2-ylamino)benzoate is sourced from PubChem (CID 79837973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).