methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate

C13H14F4N2O3 — CID 13412519

IUPACmethyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O3/c1-12(2,10(20)22-3)19-11(21)18-7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,1-3H3,(H2,18,19,21)
InChIKeyVTTAAQVYMZPJDJ-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.92
Rot. Bonds3

About methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate

methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate (PubChem CID 13412519) has the molecular formula C13H14F4N2O3 and a molecular weight of 322.26 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate
PubChem CID13412519
Molecular FormulaC13H14F4N2O3
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Namemethyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O3/c1-12(2,10(20)22-3)19-11(21)18-7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,1-3H3,(H2,18,19,21)
InChIKeyVTTAAQVYMZPJDJ-UHFFFAOYSA-N
XLogP2.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate (CID 13412519) is methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate?
The InChIKey is VTTAAQVYMZPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O3/c1-12(2,10(20)22-3)19-11(21)18-7-4-5-9(14)8(6-7)13(15,16)17/h4-6H,1-3H3,(H2,18,19,21).
What are the key properties of methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate?
methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate has a molecular weight of 322.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 13412519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).