[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C18H18FNO3 — CID 9386525

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1F
InChIInChI=1S/C18H18FNO3/c1-11-7-8-14(9-15(11)19)18(22)23-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyBXFIGXDYRYEIRP-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.55
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386525) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386525
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1F
InChIInChI=1S/C18H18FNO3/c1-11-7-8-14(9-15(11)19)18(22)23-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyBXFIGXDYRYEIRP-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386534
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386525) is [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1F.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BXFIGXDYRYEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-7-8-14(9-15(11)19)18(22)23-10-16(21)20-17-12(2)5-4-6-13(17)3/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).