2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride

C14H12BrClF3NO2 — CID 171247977

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1O
InChIInChI=1S/C14H11BrF3NO2.ClH/c15-9-3-6-11(12(20)7-9)13(19)8-1-4-10(5-2-8)21-14(16,17)18;/h1-7,13,20H,19H2;1H/t13-;/m1./s1
InChIKeyMYVSZSYVSVUXTM-BTQNPOSSSA-N
MW398.61 g/mol
LogP4.52
Rot. Bonds3

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride (PubChem CID 171247977) has the molecular formula C14H12BrClF3NO2 and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
PubChem CID171247977
Molecular FormulaC14H12BrClF3NO2
Molecular Weight398.61 g/mol
Exact Mass396.97
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1O
InChIInChI=1S/C14H11BrF3NO2.ClH/c15-9-3-6-11(12(20)7-9)13(19)8-1-4-10(5-2-8)21-14(16,17)18;/h1-7,13,20H,19H2;1H/t13-;/m1./s1
InChIKeyMYVSZSYVSVUXTM-BTQNPOSSSA-N
XLogP4.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 54.52
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-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
CID 171245477
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-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)phenol
CID 171258095
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

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride (CID 171247977) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride is Cl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1O.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride?
The InChIKey is MYVSZSYVSVUXTM-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H11BrF3NO2.ClH/c15-9-3-6-11(12(20)7-9)13(19)8-1-4-10(5-2-8)21-14(16,17)18;/h1-7,13,20H,19H2;1H/t13-;/m1./s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride has a molecular weight of 398.61 g/mol, XLogP of 4.52, 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]-5-bromophenol;hydrochloride is sourced from PubChem (CID 171247977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).