methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C15H19F3N2O4 — CID 660191

IUPACmethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O4/c1-3-4-9-19-13(22)20-11-7-5-10(6-8-11)14(23,12(21)24-2)15(16,17)18/h5-8,23H,3-4,9H2,1-2H3,(H2,19,20,22)
InChIKeyCFPOKRPHFYVLTK-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 660191) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID660191
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O4/c1-3-4-9-19-13(22)20-11-7-5-10(6-8-11)14(23,12(21)24-2)15(16,17)18/h5-8,23H,3-4,9H2,1-2H3,(H2,19,20,22)
InChIKeyCFPOKRPHFYVLTK-UHFFFAOYSA-N
XLogP2.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 3,3,3-trifluoro-2-hydroxy-2-{4-[(methylcarbamoyl)amino]phenyl}propanoate
CID 2817826
Methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2836787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 660191) is methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is CFPOKRPHFYVLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-3-4-9-19-13(22)20-11-7-5-10(6-8-11)14(23,12(21)24-2)15(16,17)18/h5-8,23H,3-4,9H2,1-2H3,(H2,19,20,22).
What are the key properties of methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 348.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 660191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).