[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C19H19F2NO3 — CID 2349934

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-19(2,3)12-4-7-14(8-5-12)22-17(23)11-25-18(24)15-9-6-13(20)10-16(15)21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyXTCMEPMWLOLMCC-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.06
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2349934) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2349934
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-19(2,3)12-4-7-14(8-5-12)22-17(23)11-25-18(24)15-9-6-13(20)10-16(15)21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyXTCMEPMWLOLMCC-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2349934) is [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is XTCMEPMWLOLMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-19(2,3)12-4-7-14(8-5-12)22-17(23)11-25-18(24)15-9-6-13(20)10-16(15)21/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 347.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2349934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).