2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene

C22H22F3NO2 — CID 171924767

IUPAC2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(-c2ccccc2)cc1.Nc1ccc(CO)c(CCO)c1
InChIInChI=1S/C13H9F3.C9H13NO2/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-9-2-1-8(6-12)7(5-9)3-4-11/h1-9H;1-2,5,11-12H,3-4,6,10H2
InChIKeyXRPISXJXJHYIDW-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.67
Rot. Bonds4

About 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene

2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene (PubChem CID 171924767) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene
PubChem CID171924767
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(-c2ccccc2)cc1.Nc1ccc(CO)c(CCO)c1
InChIInChI=1S/C13H9F3.C9H13NO2/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-9-2-1-8(6-12)7(5-9)3-4-11/h1-9H;1-2,5,11-12H,3-4,6,10H2
InChIKeyXRPISXJXJHYIDW-UHFFFAOYSA-N
XLogP4.67
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene (CID 171924767) is 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(-c2ccccc2)cc1.Nc1ccc(CO)c(CCO)c1.
What is the InChIKey of 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene?
The InChIKey is XRPISXJXJHYIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3.C9H13NO2/c14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;10-9-2-1-8(6-12)7(5-9)3-4-11/h1-9H;1-2,5,11-12H,3-4,6,10H2.
What are the key properties of 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene?
2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene has a molecular weight of 389.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(hydroxymethyl)phenyl]ethanol;1-phenyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171924767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).