tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate

C14H19F2NO2 — CID 103585492

IUPACtert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
SMILESCc1cc(F)c(NC(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H19F2NO2/c1-8-6-11(16)12(7-10(8)15)17-9(2)13(18)19-14(3,4)5/h6-7,9,17H,1-5H3
InChIKeyWRNDHTBMUIFGJJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate

tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate (PubChem CID 103585492) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
PubChem CID103585492
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
SMILESCc1cc(F)c(NC(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H19F2NO2/c1-8-6-11(16)12(7-10(8)15)17-9(2)13(18)19-14(3,4)5/h6-7,9,17H,1-5H3
InChIKeyWRNDHTBMUIFGJJ-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate?
The IUPAC name of tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate (CID 103585492) is tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate.
What is the SMILES notation for tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate?
The canonical SMILES for tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate is Cc1cc(F)c(NC(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate?
The InChIKey is WRNDHTBMUIFGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-8-6-11(16)12(7-10(8)15)17-9(2)13(18)19-14(3,4)5/h6-7,9,17H,1-5H3.
What are the key properties of tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate?
tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate has a molecular weight of 271.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate is sourced from PubChem (CID 103585492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).