(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C16H16BrClF3NO3 — CID 171245830

IUPAC(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1OC.Cl
InChIInChI=1S/C16H15BrF3NO3.ClH/c1-22-13-7-11(12(17)8-14(13)23-2)15(21)9-3-5-10(6-4-9)24-16(18,19)20;/h3-8,15H,21H2,1-2H3;1H/t15-;/m1./s1
InChIKeyNBPYWPFBPSJQQX-XFULWGLBSA-N
MW442.66 g/mol
LogP4.83
Rot. Bonds5

About (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171245830) has the molecular formula C16H16BrClF3NO3 and a molecular weight of 442.66 g/mol. Its IUPAC name is (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171245830
Molecular FormulaC16H16BrClF3NO3
Molecular Weight442.66 g/mol
Exact Mass441.00
IUPAC Name(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1cc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1OC.Cl
InChIInChI=1S/C16H15BrF3NO3.ClH/c1-22-13-7-11(12(17)8-14(13)23-2)15(21)9-3-5-10(6-4-9)24-16(18,19)20;/h3-8,15H,21H2,1-2H3;1H/t15-;/m1./s1
InChIKeyNBPYWPFBPSJQQX-XFULWGLBSA-N
XLogP4.83
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
(R)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248315
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(R)-(5-chloro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171251371
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810

Frequently Asked Questions

What is the IUPAC name of (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171245830) is (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is COc1cc(Br)c([C@H](N)c2ccc(OC(F)(F)F)cc2)cc1OC.Cl.
What is the InChIKey of (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is NBPYWPFBPSJQQX-XFULWGLBSA-N. The full InChI is InChI=1S/C16H15BrF3NO3.ClH/c1-22-13-7-11(12(17)8-14(13)23-2)15(21)9-3-5-10(6-4-9)24-16(18,19)20;/h3-8,15H,21H2,1-2H3;1H/t15-;/m1./s1.
What are the key properties of (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 442.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171245830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).