[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

C21H24FNO3 — CID 46625852

IUPAC[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H24FNO3/c1-5-13(2)17-8-6-7-9-19(17)23-20(24)15(4)26-21(25)16-11-10-14(3)18(22)12-16/h6-13,15H,5H2,1-4H3,(H,23,24)
InChIKeyRECMCDYVQZAQFG-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.83
Rot. Bonds6

About [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (PubChem CID 46625852) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
PubChem CID46625852
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C21H24FNO3/c1-5-13(2)17-8-6-7-9-19(17)23-20(24)15(4)26-21(25)16-11-10-14(3)18(22)12-16/h6-13,15H,5H2,1-4H3,(H,23,24)
InChIKeyRECMCDYVQZAQFG-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991729
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7764025

Frequently Asked Questions

What is the IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (CID 46625852) is [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is RECMCDYVQZAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-5-13(2)17-8-6-7-9-19(17)23-20(24)15(4)26-21(25)16-11-10-14(3)18(22)12-16/h6-13,15H,5H2,1-4H3,(H,23,24).
What are the key properties of [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 357.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 46625852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).