[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C13H14ClF2NO3 — CID 2435802

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H14ClF2NO3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyDEZCLJLZCUUNTJ-UHFFFAOYSA-N
MW305.71 g/mol
LogP2.69
Rot. Bonds3

About [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2435802) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2435802
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H14ClF2NO3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyDEZCLJLZCUUNTJ-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2435802) is [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CC(C)(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is DEZCLJLZCUUNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c1-13(2,3)17-11(18)6-20-12(19)7-4-9(15)10(16)5-8(7)14/h4-5H,6H2,1-3H3,(H,17,18).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 305.71 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2435802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).