2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol

C16H16F3NO — CID 101163485

IUPAC2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
SMILESC[C@H](NC(c1ccccc1O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(12-7-3-2-4-8-12)20-15(16(17,18)19)13-9-5-6-10-14(13)21/h2-11,15,20-21H,1H3/t11-,15?/m0/s1
InChIKeySZTIWRUJWLAZKZ-VPHXOMNUSA-N
MW295.30 g/mol
LogP4.35
Rot. Bonds4

About 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol

2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol (PubChem CID 101163485) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
PubChem CID101163485
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
SMILESC[C@H](NC(c1ccccc1O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(12-7-3-2-4-8-12)20-15(16(17,18)19)13-9-5-6-10-14(13)21/h2-11,15,20-21H,1H3/t11-,15?/m0/s1
InChIKeySZTIWRUJWLAZKZ-VPHXOMNUSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The IUPAC name of 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol (CID 101163485) is 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The canonical SMILES for 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol is C[C@H](NC(c1ccccc1O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The InChIKey is SZTIWRUJWLAZKZ-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-11(12-7-3-2-4-8-12)20-15(16(17,18)19)13-9-5-6-10-14(13)21/h2-11,15,20-21H,1H3/t11-,15?/m0/s1.
What are the key properties of 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol has a molecular weight of 295.30 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol is sourced from PubChem (CID 101163485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).