1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol

C16H16F3NO — CID 174997358

IUPAC1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol
SMILESCC(N)(O)c1cccc(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C16H16F3NO/c1-15(20,21)13-8-5-9-14(16(17,18)19)12(13)10-11-6-3-2-4-7-11/h2-9,21H,10,20H2,1H3
InChIKeyINACNJUJDYGUAC-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.42
Rot. Bonds3

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

1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol (PubChem CID 174997358) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol
PubChem CID174997358
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol
SMILESCC(N)(O)c1cccc(C(F)(F)F)c1Cc1ccccc1
InChIInChI=1S/C16H16F3NO/c1-15(20,21)13-8-5-9-14(16(17,18)19)12(13)10-11-6-3-2-4-7-11/h2-9,21H,10,20H2,1H3
InChIKeyINACNJUJDYGUAC-UHFFFAOYSA-N
XLogP3.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol (CID 174997358) is 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol is CC(N)(O)c1cccc(C(F)(F)F)c1Cc1ccccc1.
What is the InChIKey of 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is INACNJUJDYGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-15(20,21)13-8-5-9-14(16(17,18)19)12(13)10-11-6-3-2-4-7-11/h2-9,21H,10,20H2,1H3.
What are the key properties of 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol?
1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 295.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[2-benzyl-3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 174997358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).