methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate

C11H11F3N2O3 — CID 115584006

IUPACmethyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c1-19-9(17)7-2-4-8(5-3-7)16-10(18)15-6-11(12,13)14/h2-5H,6H2,1H3,(H2,15,16,18)
InChIKeyNFRUDCFVHXSYOA-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.16
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate

methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate (PubChem CID 115584006) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
PubChem CID115584006
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Namemethyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C11H11F3N2O3/c1-19-9(17)7-2-4-8(5-3-7)16-10(18)15-6-11(12,13)14/h2-5H,6H2,1H3,(H2,15,16,18)
InChIKeyNFRUDCFVHXSYOA-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47252527
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
1-[4-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]carbamoylamino]benzoate
CID 166872286
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
CID 113213815
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
CID 75372926

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate (CID 115584006) is methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate?
The InChIKey is NFRUDCFVHXSYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-19-9(17)7-2-4-8(5-3-7)16-10(18)15-6-11(12,13)14/h2-5H,6H2,1H3,(H2,15,16,18).
What are the key properties of methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate?
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate has a molecular weight of 276.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate is sourced from PubChem (CID 115584006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).