[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C19H19ClFNO3 — CID 7820713

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H19ClFNO3/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)
InChIKeyAQZZBSBAXNKHQE-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.57
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7820713) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID7820713
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C19H19ClFNO3/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)
InChIKeyAQZZBSBAXNKHQE-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 7820383
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007300
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-chloro-6-fluorobenzoate
CID 9414905
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2388592
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2501220

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 7820713) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is AQZZBSBAXNKHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/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-chloro-6-fluorobenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 363.82 g/mol, XLogP of 4.57, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 7820713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).