2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride

C15H14BrClF3NO2 — CID 171256311

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O.Cl
InChIInChI=1S/C15H13BrF3NO2.ClH/c1-8-2-7-11(16)12(14(8)21)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m1./s1
InChIKeyKIZUCRHPLDFIJV-BTQNPOSSSA-N
MW412.63 g/mol
LogP4.83
Rot. Bonds3

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride (PubChem CID 171256311) has the molecular formula C15H14BrClF3NO2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
PubChem CID171256311
Molecular FormulaC15H14BrClF3NO2
Molecular Weight412.63 g/mol
Exact Mass410.98
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O.Cl
InChIInChI=1S/C15H13BrF3NO2.ClH/c1-8-2-7-11(16)12(14(8)21)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m1./s1
InChIKeyKIZUCRHPLDFIJV-BTQNPOSSSA-N
XLogP4.83
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.83
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]-3,6-dibromophenol
CID 171256661
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-3,5-dimethylphenol;hydrochloride
CID 171254288
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride (CID 171256311) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride is Cc1ccc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)c1O.Cl.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride?
The InChIKey is KIZUCRHPLDFIJV-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H13BrF3NO2.ClH/c1-8-2-7-11(16)12(14(8)21)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride has a molecular weight of 412.63 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride is sourced from PubChem (CID 171256311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).