methyl 2-(2,5-difluoroanilino)hexanoate

C13H17F2NO2 — CID 103232812

IUPACmethyl 2-(2,5-difluoroanilino)hexanoate
SMILESCCCCC(Nc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO2/c1-3-4-5-11(13(17)18-2)16-12-8-9(14)6-7-10(12)15/h6-8,11,16H,3-5H2,1-2H3
InChIKeyXOCBHPZKCIIWTB-UHFFFAOYSA-N
MW257.28 g/mol
LogP3.11
Rot. Bonds6

About methyl 2-(2,5-difluoroanilino)hexanoate

methyl 2-(2,5-difluoroanilino)hexanoate (PubChem CID 103232812) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-(2,5-difluoroanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-difluoroanilino)hexanoate
PubChem CID103232812
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-(2,5-difluoroanilino)hexanoate
SMILESCCCCC(Nc1cc(F)ccc1F)C(=O)OC
InChIInChI=1S/C13H17F2NO2/c1-3-4-5-11(13(17)18-2)16-12-8-9(14)6-7-10(12)15/h6-8,11,16H,3-5H2,1-2H3
InChIKeyXOCBHPZKCIIWTB-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
methyl 2-(4-chloroanilino)octanoate
CID 63525918
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
CID 103250822
methyl 2-(2-methylanilino)nonanoate
CID 63523567
methyl 2-(2-bromo-4-cyanoanilino)hexanoate
CID 114001969
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-difluoroanilino)hexanoate?
The IUPAC name of methyl 2-(2,5-difluoroanilino)hexanoate (CID 103232812) is methyl 2-(2,5-difluoroanilino)hexanoate.
What is the SMILES notation for methyl 2-(2,5-difluoroanilino)hexanoate?
The canonical SMILES for methyl 2-(2,5-difluoroanilino)hexanoate is CCCCC(Nc1cc(F)ccc1F)C(=O)OC.
What is the InChIKey of methyl 2-(2,5-difluoroanilino)hexanoate?
The InChIKey is XOCBHPZKCIIWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-4-5-11(13(17)18-2)16-12-8-9(14)6-7-10(12)15/h6-8,11,16H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2,5-difluoroanilino)hexanoate?
methyl 2-(2,5-difluoroanilino)hexanoate has a molecular weight of 257.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-difluoroanilino)hexanoate is sourced from PubChem (CID 103232812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).