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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Related Compounds

tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
tert-butyl 2-(2,4-dimethylanilino)propanoate
CID 66337211
N-carbamoyl-2-(2,5-difluoro-4-methylanilino)propanamide
CID 103585757
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
tert-butyl 2-(3,4-difluoroanilino)propanoate
CID 64686526
tert-butyl 2-(2,5-dichloroanilino)propanoate
CID 66337577
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
3-(2,5-difluoro-4-methylanilino)butan-2-ol
CID 103585594
tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
CID 107599303
tert-butyl 5-fluoro-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]benzoate
CID 91318968
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
N-(1-ethoxypropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103585345

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).