3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid

C13H15F3N2O3 — CID 115340723

IUPAC3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCN(CC(F)(F)F)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c1-18(8-13(14,15)16)12(21)17-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyGPWZNUPUQQZJNS-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.73
Rot. Bonds5

About 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid

3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid (PubChem CID 115340723) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
PubChem CID115340723
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCN(CC(F)(F)F)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C13H15F3N2O3/c1-18(8-13(14,15)16)12(21)17-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyGPWZNUPUQQZJNS-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]phenyl]propanoic acid
CID 122091143
3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620
2-[3-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetic acid
CID 65345894
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111601451

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid (CID 115340723) is 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid is CN(CC(F)(F)F)C(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid?
The InChIKey is GPWZNUPUQQZJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-18(8-13(14,15)16)12(21)17-10-4-2-3-9(7-10)5-6-11(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid?
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).