4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol

C16H16F3NO — CID 71362269

IUPAC4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
SMILESC[C@H](NC(c1ccc(O)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(12-5-3-2-4-6-12)20-15(16(17,18)19)13-7-9-14(21)10-8-13/h2-11,15,20-21H,1H3/t11-,15?/m0/s1
InChIKeySUMBVVATVFUBIJ-VPHXOMNUSA-N
MW295.30 g/mol
LogP4.35
Rot. Bonds4

About 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol

4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol (PubChem CID 71362269) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
PubChem CID71362269
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
SMILESC[C@H](NC(c1ccc(O)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3NO/c1-11(12-5-3-2-4-6-12)20-15(16(17,18)19)13-7-9-14(21)10-8-13/h2-11,15,20-21H,1H3/t11-,15?/m0/s1
InChIKeySUMBVVATVFUBIJ-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The IUPAC name of 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol (CID 71362269) is 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol is C[C@H](NC(c1ccc(O)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
The InChIKey is SUMBVVATVFUBIJ-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-11(12-5-3-2-4-6-12)20-15(16(17,18)19)13-7-9-14(21)10-8-13/h2-11,15,20-21H,1H3/t11-,15?/m0/s1.
What are the key properties of 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol?
4-[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 4-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol is sourced from PubChem (CID 71362269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).