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

C12H15ClFNO2 — CID 83107488

IUPACmethyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(12(16)17-3)8(2)15-9-4-5-11(14)10(13)6-9/h4-8,15H,1-3H3
InChIKeyVIGBHECKDBTDFJ-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.09
Rot. Bonds4

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

methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate (PubChem CID 83107488) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
PubChem CID83107488
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-7(12(16)17-3)8(2)15-9-4-5-11(14)10(13)6-9/h4-8,15H,1-3H3
InChIKeyVIGBHECKDBTDFJ-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (2R)-2-(3-chloro-4-fluoroanilino)propanoate
CID 763951
lithium (2S)-2-(3-chloro-4-fluoroanilino)propanoate
CID 69119001
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
CID 114260399
2-(3-chloro-4-fluoroanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912001
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
2-(3-chloro-4-fluoroanilino)-N-cyclohexylpropanamide
CID 78907261
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546
N-(3-chloro-4-fluorophenyl)-2-[4-[(2-methoxyacetyl)amino]anilino]propanamide
CID 55572161

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate (CID 83107488) is methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate is COC(=O)C(C)C(C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate?
The InChIKey is VIGBHECKDBTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(12(16)17-3)8(2)15-9-4-5-11(14)10(13)6-9/h4-8,15H,1-3H3.
What are the key properties of methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate?
methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate has a molecular weight of 259.71 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-fluoroanilino)-2-methylbutanoate is sourced from PubChem (CID 83107488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).