2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

C19H24F3NO — CID 44522753

IUPAC2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO/c20-19(21,22)16-3-1-2-15(7-16)17(24)11-23-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,17,23-24H,4-6,8-11H2
InChIKeyHBFZRYCJHBPJDA-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.30
Rot. Bonds4

About 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol

2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522753) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522753
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO/c20-19(21,22)16-3-1-2-15(7-16)17(24)11-23-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,17,23-24H,4-6,8-11H2
InChIKeyHBFZRYCJHBPJDA-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522753) is 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is OC(CNC12CC3CC(CC(C3)C1)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is HBFZRYCJHBPJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c20-19(21,22)16-3-1-2-15(7-16)17(24)11-23-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,17,23-24H,4-6,8-11H2.
What are the key properties of 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol?
2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 339.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).