tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate

C13H17ClFNO2 — CID 64687546

IUPACtert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
SMILESCC(Nc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClFNO2/c1-8(12(17)18-13(2,3)4)16-9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyVTCAKYYRNIRPKE-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate

tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate (PubChem CID 64687546) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
PubChem CID64687546
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Nametert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
SMILESCC(Nc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClFNO2/c1-8(12(17)18-13(2,3)4)16-9-5-6-10(14)11(15)7-9/h5-8,16H,1-4H3
InChIKeyVTCAKYYRNIRPKE-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3,4-difluoroanilino)propanoate
CID 64686526
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
propan-2-yl (2R)-2-(3-chloro-4-fluoroanilino)propanoate
CID 763951
tert-butyl 2-(2,5-dichloroanilino)propanoate
CID 66337577
tert-butyl 2-(4-aminoanilino)propanoate;dihydrochloride
CID 69204508
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 81435817
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
CID 80998906
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate?
The IUPAC name of tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate (CID 64687546) is tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate.
What is the SMILES notation for tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate?
The canonical SMILES for tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate is CC(Nc1ccc(Cl)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate?
The InChIKey is VTCAKYYRNIRPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/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-(4-chloro-3-fluoroanilino)propanoate?
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate has a molecular weight of 273.74 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate is sourced from PubChem (CID 64687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).