5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one

C13H16F3NO2 — CID 57006451

IUPAC5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one
SMILESCC(N)C(O)CCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-8(17)11(18)5-6-12(19)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,11,18H,5-6,17H2,1H3
InChIKeyOCFFOIXXUKROCR-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.38
Rot. Bonds5

About 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one

5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one (PubChem CID 57006451) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one.

Molecular Properties

Compound Name5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one
PubChem CID57006451
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one
SMILESCC(N)C(O)CCC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-8(17)11(18)5-6-12(19)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,11,18H,5-6,17H2,1H3
InChIKeyOCFFOIXXUKROCR-UHFFFAOYSA-N
XLogP2.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one?
The IUPAC name of 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one (CID 57006451) is 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one.
What is the SMILES notation for 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one?
The canonical SMILES for 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one is CC(N)C(O)CCC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one?
The InChIKey is OCFFOIXXUKROCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(17)11(18)5-6-12(19)9-3-2-4-10(7-9)13(14,15)16/h2-4,7-8,11,18H,5-6,17H2,1H3.
What are the key properties of 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one?
5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one is sourced from PubChem (CID 57006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).