tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate

C14H17ClFNO3 — CID 106706994

IUPACtert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)7-6-12(18)17-9-4-5-11(16)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyUKXMFESBVDRHEW-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate

tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate (PubChem CID 106706994) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
PubChem CID106706994
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Nametert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)7-6-12(18)17-9-4-5-11(16)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyUKXMFESBVDRHEW-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-methoxy-3-methylanilino)-4-oxobutanoate
CID 106707197
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
N-(4-acetamidophenyl)-3-(3-chloro-4-fluoroanilino)propanamide
CID 109038816
N-(3-chloro-4-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 20969055
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
N-(3-chloro-4-fluorophenyl)-3-(5-chloro-2-methylanilino)propanamide
CID 109038437
N-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035868
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate (CID 106706994) is tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate?
The InChIKey is UKXMFESBVDRHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-14(2,3)20-13(19)7-6-12(18)17-9-4-5-11(16)10(15)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate?
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate has a molecular weight of 301.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 106706994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).