[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate

C14H18FNO3 — CID 2458262

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-4-5-14(18)19-9-13(17)16-11-7-6-10(2)12(15)8-11/h6-8H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyTYRMCQSLVMGBPY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.81
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate (PubChem CID 2458262) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
PubChem CID2458262
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C14H18FNO3/c1-3-4-5-14(18)19-9-13(17)16-11-7-6-10(2)12(15)8-11/h6-8H,3-5,9H2,1-2H3,(H,16,17)
InChIKeyTYRMCQSLVMGBPY-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199668
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950680
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2435257
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133058
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874560
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758895
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9325956
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500311
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate (CID 2458262) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate?
The InChIKey is TYRMCQSLVMGBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-4-5-14(18)19-9-13(17)16-11-7-6-10(2)12(15)8-11/h6-8H,3-5,9H2,1-2H3,(H,16,17).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate has a molecular weight of 267.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate is sourced from PubChem (CID 2458262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).