(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C15H14BrClF3NO2 — CID 171241289

IUPAC(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C15H13BrF3NO2.ClH/c1-21-11-6-7-13(16)12(8-11)14(20)9-2-4-10(5-3-9)22-15(17,18)19;/h2-8,14H,20H2,1H3;1H/t14-;/m0./s1
InChIKeyJQBCBGVOFNVKSL-UQKRIMTDSA-N
MW412.63 g/mol
LogP4.83
Rot. Bonds4

About (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171241289) has the molecular formula C15H14BrClF3NO2 and a molecular weight of 412.63 g/mol. Its IUPAC name is (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171241289
Molecular FormulaC15H14BrClF3NO2
Molecular Weight412.63 g/mol
Exact Mass410.98
IUPAC Name(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C15H13BrF3NO2.ClH/c1-21-11-6-7-13(16)12(8-11)14(20)9-2-4-10(5-3-9)22-15(17,18)19;/h2-8,14H,20H2,1H3;1H/t14-;/m0./s1
InChIKeyJQBCBGVOFNVKSL-UQKRIMTDSA-N
XLogP4.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810
(S)-(4-methoxy-2-methylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171244237
(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol
CID 171246523
(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)-(6-methoxynaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239323
(2-bromo-5-methoxyphenyl)-(3-methoxyphenyl)methanamine
CID 105086328

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171241289) is (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is COc1ccc(Br)c([C@@H](N)c2ccc(OC(F)(F)F)cc2)c1.Cl.
What is the InChIKey of (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is JQBCBGVOFNVKSL-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H13BrF3NO2.ClH/c1-21-11-6-7-13(16)12(8-11)14(20)9-2-4-10(5-3-9)22-15(17,18)19;/h2-8,14H,20H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 412.63 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171241289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).