2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol

C22H28F3NO2 — CID 171240292

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28F3NO2/c1-20(2,3)14-11-16(19(27)17(12-14)21(4,5)6)18(26)13-7-9-15(10-8-13)28-22(23,24)25/h7-12,18,27H,26H2,1-6H3/t18-/m0/s1
InChIKeyPZJNPUQUXXZOSU-SFHVURJKSA-N
MW395.47 g/mol
LogP5.93
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol (PubChem CID 171240292) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol
PubChem CID171240292
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H28F3NO2/c1-20(2,3)14-11-16(19(27)17(12-14)21(4,5)6)18(26)13-7-9-15(10-8-13)28-22(23,24)25/h7-12,18,27H,26H2,1-6H3/t18-/m0/s1
InChIKeyPZJNPUQUXXZOSU-SFHVURJKSA-N
XLogP5.93
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethoxyphenol
CID 171246193
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol (CID 171240292) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol?
The InChIKey is PZJNPUQUXXZOSU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-20(2,3)14-11-16(19(27)17(12-14)21(4,5)6)18(26)13-7-9-15(10-8-13)28-22(23,24)25/h7-12,18,27H,26H2,1-6H3/t18-/m0/s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol has a molecular weight of 395.47 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 171240292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).