methyl 2-(4-chloro-3-fluoroanilino)butanoate

C11H13ClFNO2 — CID 115352754

IUPACmethyl 2-(4-chloro-3-fluoroanilino)butanoate
SMILESCCC(Nc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C11H13ClFNO2/c1-3-10(11(15)16-2)14-7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3
InChIKeySVEHXHXSLOPJFF-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-(4-chloro-3-fluoroanilino)butanoate

methyl 2-(4-chloro-3-fluoroanilino)butanoate (PubChem CID 115352754) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-fluoroanilino)butanoate
PubChem CID115352754
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Namemethyl 2-(4-chloro-3-fluoroanilino)butanoate
SMILESCCC(Nc1ccc(Cl)c(F)c1)C(=O)OC
InChIInChI=1S/C11H13ClFNO2/c1-3-10(11(15)16-2)14-7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3
InChIKeySVEHXHXSLOPJFF-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-acetamido-4-fluoroanilino)butanoate
CID 110209270
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
CID 115352751
methyl (2R)-2-anilinobutanoate
CID 51891380
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)butanamide;hydrochloride
CID 119281097
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
4-chloro-3-fluoro-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43786118
methyl 2-[4-(methoxycarbonylamino)anilino]butanoate
CID 115352842
methyl (2S)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]butanoate
CID 99636827
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
4-chloro-3-fluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 43721457
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)butanoate?
The IUPAC name of methyl 2-(4-chloro-3-fluoroanilino)butanoate (CID 115352754) is methyl 2-(4-chloro-3-fluoroanilino)butanoate.
What is the SMILES notation for methyl 2-(4-chloro-3-fluoroanilino)butanoate?
The canonical SMILES for methyl 2-(4-chloro-3-fluoroanilino)butanoate is CCC(Nc1ccc(Cl)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-3-fluoroanilino)butanoate?
The InChIKey is SVEHXHXSLOPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-3-10(11(15)16-2)14-7-4-5-8(12)9(13)6-7/h4-6,10,14H,3H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-3-fluoroanilino)butanoate?
methyl 2-(4-chloro-3-fluoroanilino)butanoate has a molecular weight of 245.68 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-fluoroanilino)butanoate is sourced from PubChem (CID 115352754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).