tert-butyl 2-(3,4-difluoroanilino)propanoate

C13H17F2NO2 — CID 64686526

IUPACtert-butyl 2-(3,4-difluoroanilino)propanoate
SMILESCC(Nc1ccc(F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17F2NO2/c1-8(12(17)18-13(2,3)4)16-9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyXUUKDHJVLFVZOM-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 2-(3,4-difluoroanilino)propanoate

tert-butyl 2-(3,4-difluoroanilino)propanoate (PubChem CID 64686526) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is tert-butyl 2-(3,4-difluoroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-difluoroanilino)propanoate
PubChem CID64686526
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 2-(3,4-difluoroanilino)propanoate
SMILESCC(Nc1ccc(F)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17F2NO2/c1-8(12(17)18-13(2,3)4)16-9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyXUUKDHJVLFVZOM-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
CID 69204508
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl 2-(2,5-dichloroanilino)propanoate
CID 66337577
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
tert-butyl 2-(2,5-difluoro-4-methylanilino)propanoate
CID 103585492
propan-2-yl (2R)-2-(3-chloro-4-fluoroanilino)propanoate
CID 763951
2-(3,4-difluoroanilino)-N-phenylpropanamide
CID 43088769
tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
CID 107599303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-difluoroanilino)propanoate?
The IUPAC name of tert-butyl 2-(3,4-difluoroanilino)propanoate (CID 64686526) is tert-butyl 2-(3,4-difluoroanilino)propanoate.
What is the SMILES notation for tert-butyl 2-(3,4-difluoroanilino)propanoate?
The canonical SMILES for tert-butyl 2-(3,4-difluoroanilino)propanoate is CC(Nc1ccc(F)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,4-difluoroanilino)propanoate?
The InChIKey is XUUKDHJVLFVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(12(17)18-13(2,3)4)16-9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3.
What are the key properties of tert-butyl 2-(3,4-difluoroanilino)propanoate?
tert-butyl 2-(3,4-difluoroanilino)propanoate has a molecular weight of 257.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-difluoroanilino)propanoate is sourced from PubChem (CID 64686526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).