methyl 2-(4-chloro-2-fluoroanilino)hexanoate

C13H17ClFNO2 — CID 103247397

IUPACmethyl 2-(4-chloro-2-fluoroanilino)hexanoate
SMILESCCCCC(Nc1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H17ClFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyUWUPRGMKFRDTJH-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-(4-chloro-2-fluoroanilino)hexanoate

methyl 2-(4-chloro-2-fluoroanilino)hexanoate (PubChem CID 103247397) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluoroanilino)hexanoate
PubChem CID103247397
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Namemethyl 2-(4-chloro-2-fluoroanilino)hexanoate
SMILESCCCCC(Nc1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H17ClFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3
InChIKeyUWUPRGMKFRDTJH-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluoroanilino)hexanoate?
The IUPAC name of methyl 2-(4-chloro-2-fluoroanilino)hexanoate (CID 103247397) is methyl 2-(4-chloro-2-fluoroanilino)hexanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluoroanilino)hexanoate?
The canonical SMILES for methyl 2-(4-chloro-2-fluoroanilino)hexanoate is CCCCC(Nc1ccc(Cl)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-fluoroanilino)hexanoate?
The InChIKey is UWUPRGMKFRDTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-4-5-12(13(17)18-2)16-11-7-6-9(14)8-10(11)15/h6-8,12,16H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-2-fluoroanilino)hexanoate?
methyl 2-(4-chloro-2-fluoroanilino)hexanoate has a molecular weight of 273.74 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluoroanilino)hexanoate is sourced from PubChem (CID 103247397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).