ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

C15H22F3NO3 — CID 145435864

IUPACethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC.Cc1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3.C2H6/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20;1-2/h3-5,17-18H,6-7H2,1-2H3,(H,19,20);1-2H3
InChIKeyRXNREEOGESSMJD-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.97
Rot. Bonds5

About ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid

ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 145435864) has the molecular formula C15H22F3NO3 and a molecular weight of 321.34 g/mol. Its IUPAC name is ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Nameethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID145435864
Molecular FormulaC15H22F3NO3
Molecular Weight321.34 g/mol
Exact Mass321.16
IUPAC Nameethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESCC.Cc1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3.C2H6/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20;1-2/h3-5,17-18H,6-7H2,1-2H3,(H,19,20);1-2H3
InChIKeyRXNREEOGESSMJD-UHFFFAOYSA-N
XLogP2.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 145435864) is ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is CC.Cc1cc(CNC(C)(CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is RXNREEOGESSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3.C2H6/c1-8-5-9(3-4-10(8)13(14,15)16)6-17-12(2,7-18)11(19)20;1-2/h3-5,17-18H,6-7H2,1-2H3,(H,19,20);1-2H3.
What are the key properties of ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid?
ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 145435864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).