methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate

C13H17F2NO2 — CID 115253297

IUPACmethyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate
SMILESCOC(=O)C(CNc1cc(F)ccc1F)C(C)C
InChIInChI=1S/C13H17F2NO2/c1-8(2)10(13(17)18-3)7-16-12-6-9(14)4-5-11(12)15/h4-6,8,10,16H,7H2,1-3H3
InChIKeyMTHZOZAEPIOBHF-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate

methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate (PubChem CID 115253297) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate
PubChem CID115253297
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate
SMILESCOC(=O)C(CNc1cc(F)ccc1F)C(C)C
InChIInChI=1S/C13H17F2NO2/c1-8(2)10(13(17)18-3)7-16-12-6-9(14)4-5-11(12)15/h4-6,8,10,16H,7H2,1-3H3
InChIKeyMTHZOZAEPIOBHF-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250173
2-amino-3-(2,5-difluoroanilino)propanoic acid
CID 103232824
2-[(2,5-difluoroanilino)methyl]-3-methylbutan-1-ol
CID 115251833
2-amino-3-(2,5-difluoroanilino)propanamide
CID 103232837
methyl 2-(2,5-difluoroanilino)acetate
CID 28574625
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845
3-(2-chloro-5-fluoroanilino)-2-methylpropanoic acid
CID 107528138
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
methyl 2-(2,5-difluorophenyl)propanoate
CID 62801922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate (CID 115253297) is methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate is COC(=O)C(CNc1cc(F)ccc1F)C(C)C.
What is the InChIKey of methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate?
The InChIKey is MTHZOZAEPIOBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(2)10(13(17)18-3)7-16-12-6-9(14)4-5-11(12)15/h4-6,8,10,16H,7H2,1-3H3.
What are the key properties of methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate?
methyl 2-[(2,5-difluoroanilino)methyl]-3-methylbutanoate has a molecular weight of 257.28 g/mol, XLogP of 2.82, 5 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)methyl]-3-methylbutanoate is sourced from PubChem (CID 115253297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).