4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol

C17H26F3NO2 — CID 171160625

IUPAC4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](N)[C@@H](O)C(F)(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26F3NO2/c1-15(2,3)10-7-9(12(21)14(23)17(18,19)20)8-11(13(10)22)16(4,5)6/h7-8,12,14,22-23H,21H2,1-6H3/t12-,14-/m1/s1
InChIKeyDEBXKYFXTCBTBI-TZMCWYRMSA-N
MW333.39 g/mol
LogP3.91
Rot. Bonds2

About 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol

4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol (PubChem CID 171160625) has the molecular formula C17H26F3NO2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol
PubChem CID171160625
Molecular FormulaC17H26F3NO2
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Name4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](N)[C@@H](O)C(F)(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H26F3NO2/c1-15(2,3)10-7-9(12(21)14(23)17(18,19)20)8-11(13(10)22)16(4,5)6/h7-8,12,14,22-23H,21H2,1-6H3/t12-,14-/m1/s1
InChIKeyDEBXKYFXTCBTBI-TZMCWYRMSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-dibromophenol
CID 171261172
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
4-[(1R,2S)-1-amino-2-hydroxy-4-methylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160620
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2,6-ditert-butylphenol;hydrochloride
CID 171266472
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
4-[(1R)-1-amino-3-fluoropropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197822
4-[(1S,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2,6-ditert-butylphenol;hydrochloride
CID 171237395

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol (CID 171160625) is 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc([C@@H](N)[C@@H](O)C(F)(F)F)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol?
The InChIKey is DEBXKYFXTCBTBI-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H26F3NO2/c1-15(2,3)10-7-9(12(21)14(23)17(18,19)20)8-11(13(10)22)16(4,5)6/h7-8,12,14,22-23H,21H2,1-6H3/t12-,14-/m1/s1.
What are the key properties of 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol?
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol has a molecular weight of 333.39 g/mol, XLogP of 3.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 171160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).