methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate

C12H13F3N2O4 — CID 2817826

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
SMILESCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c1-16-10(19)17-8-5-3-7(4-6-8)11(20,9(18)21-2)12(13,14)15/h3-6,20H,1-2H3,(H2,16,17,19)
InChIKeyXCTCCFIBAWPYOU-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.36
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate (PubChem CID 2817826) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
PubChem CID2817826
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate
SMILESCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4/c1-16-10(19)17-8-5-3-7(4-6-8)11(20,9(18)21-2)12(13,14)15/h3-6,20H,1-2H3,(H2,16,17,19)
InChIKeyXCTCCFIBAWPYOU-UHFFFAOYSA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbonylamino)phenyl]propanoate
CID 4587302
Ethyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2967971
Methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 2999213
Methyl 2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3767936
Ethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(methylcarbamoyl)amino]phenyl}propanoate
CID 2817827
Ethyl 2-{4-[(ethoxycarbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817811
Methyl 3,3,3-trifluoro-2-hydroxy-2-{4-[(isopropoxycarbonyl)(methyl)amino]phenyl}propanoate
CID 2829549
Methyl 2-{4-[(ethoxycarbonyl)(methyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829550
Methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829554
Ethyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
Methyl 2-{4-[(butylcarbamoyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 660191
Methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2836787

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate (CID 2817826) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate is CNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
The InChIKey is XCTCCFIBAWPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-16-10(19)17-8-5-3-7(4-6-8)11(20,9(18)21-2)12(13,14)15/h3-6,20H,1-2H3,(H2,16,17,19).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate has a molecular weight of 306.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-(methylcarbamoylamino)phenyl]propanoate is sourced from PubChem (CID 2817826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).