methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate

C11H13ClFNO3 — CID 104643931

IUPACmethyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFNO3/c1-11(16,10(15)17-2)6-14-9-5-7(12)3-4-8(9)13/h3-5,14,16H,6H2,1-2H3
InChIKeySMTGDRAYDRHZNS-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.82
Rot. Bonds4

About methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643931) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643931
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Namemethyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFNO3/c1-11(16,10(15)17-2)6-14-9-5-7(12)3-4-8(9)13/h3-5,14,16H,6H2,1-2H3
InChIKeySMTGDRAYDRHZNS-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
3-(5-chloro-2-fluoroanilino)-2,2-dimethylpropan-1-ol
CID 81413950
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
methyl 3-(2-cyano-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643983
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate (CID 104643931) is methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1cc(Cl)ccc1F.
What is the InChIKey of methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is SMTGDRAYDRHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-11(16,10(15)17-2)6-14-9-5-7(12)3-4-8(9)13/h3-5,14,16H,6H2,1-2H3.
What are the key properties of methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 261.68 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).