2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride

C16H16BrClF3NO2 — CID 171254288

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1Br.Cl
InChIInChI=1S/C16H15BrF3NO2.ClH/c1-8-7-12(22)13(9(2)14(8)17)15(21)10-3-5-11(6-4-10)23-16(18,19)20;/h3-7,15,22H,21H2,1-2H3;1H/t15-;/m0./s1
InChIKeyJAXLIIITJHATKT-RSAXXLAASA-N
MW426.66 g/mol
LogP5.14
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride (PubChem CID 171254288) has the molecular formula C16H16BrClF3NO2 and a molecular weight of 426.66 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
PubChem CID171254288
Molecular FormulaC16H16BrClF3NO2
Molecular Weight426.66 g/mol
Exact Mass425.00
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1Br.Cl
InChIInChI=1S/C16H15BrF3NO2.ClH/c1-8-7-12(22)13(9(2)14(8)17)15(21)10-3-5-11(6-4-10)23-16(18,19)20;/h3-7,15,22H,21H2,1-2H3;1H/t15-;/m0./s1
InChIKeyJAXLIIITJHATKT-RSAXXLAASA-N
XLogP5.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 55.14
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

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256311
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dichlorophenol
CID 171244876
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,6-dibromophenol
CID 171256661
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride (CID 171254288) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride is Cc1cc(O)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(C)c1Br.Cl.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
The InChIKey is JAXLIIITJHATKT-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15BrF3NO2.ClH/c1-8-7-12(22)13(9(2)14(8)17)15(21)10-3-5-11(6-4-10)23-16(18,19)20;/h3-7,15,22H,21H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride has a molecular weight of 426.66 g/mol, XLogP of 5.14, 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-bromo-3,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 171254288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).