[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate

C19H19F2NO3 — CID 7725764

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-19(2,3)12-7-9-13(10-8-12)22-16(23)11-25-18(24)17-14(20)5-4-6-15(17)21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNUDALFGOVGWJSA-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.06
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 7725764) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID7725764
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C19H19F2NO3/c1-19(2,3)12-7-9-13(10-8-12)22-16(23)11-25-18(24)17-14(20)5-4-6-15(17)21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyNUDALFGOVGWJSA-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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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,6-difluorobenzoate
CID 2515189
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515162
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(4-tert-butylanilino)-2-oxoethyl] 2-methylbenzoate
CID 7718013
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,6-difluorobenzoate
CID 2100586
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 7820383
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate (CID 7725764) is [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is NUDALFGOVGWJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-19(2,3)12-7-9-13(10-8-12)22-16(23)11-25-18(24)17-14(20)5-4-6-15(17)21/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-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] 2,6-difluorobenzoate is sourced from PubChem (CID 7725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).