methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate

C12H15ClFNO2 — CID 79623625

IUPACmethyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(14)6-9(10)13/h4-6,15H,7H2,1-3H3
InChIKeyDWURYQDTRSDJMQ-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate

methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate (PubChem CID 79623625) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
PubChem CID79623625
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(14)6-9(10)13/h4-6,15H,7H2,1-3H3
InChIKeyDWURYQDTRSDJMQ-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

methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
methyl 3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropanoate
CID 79629813
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
methyl 2,2-dimethyl-3-(2,4,6-trichloroanilino)propanoate
CID 79623311
methyl 2,2-dimethyl-3-(2,3,4-trimethylanilino)propanoate
CID 115233608
2-(2-chloro-4-fluoroanilino)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 51728732
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate (CID 79623625) is methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc(F)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate?
The InChIKey is DWURYQDTRSDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,11(16)17-3)7-15-10-5-4-8(14)6-9(10)13/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate?
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate 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-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79623625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).