(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C15H14ClF4NO2 — CID 171240227

IUPAC(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1c(F)cccc1[C@@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H13F4NO2.ClH/c1-21-14-11(3-2-4-12(14)16)13(20)9-5-7-10(8-6-9)22-15(17,18)19;/h2-8,13H,20H2,1H3;1H/t13-;/m0./s1
InChIKeyOCDGEOHPQUZLPO-ZOWNYOTGSA-N
MW351.73 g/mol
LogP4.20
Rot. Bonds4

About (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171240227) has the molecular formula C15H14ClF4NO2 and a molecular weight of 351.73 g/mol. Its IUPAC name is (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171240227
Molecular FormulaC15H14ClF4NO2
Molecular Weight351.73 g/mol
Exact Mass351.06
IUPAC Name(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1c(F)cccc1[C@@H](N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C15H13F4NO2.ClH/c1-21-14-11(3-2-4-12(14)16)13(20)9-5-7-10(8-6-9)22-15(17,18)19;/h2-8,13H,20H2,1H3;1H/t13-;/m0./s1
InChIKeyOCDGEOHPQUZLPO-ZOWNYOTGSA-N
XLogP4.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(S)-(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239584
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
(S)-(2,3-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240516
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
(R)-(5-chloro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171251371
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289

Frequently Asked Questions

What is the IUPAC name of (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171240227) is (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is COc1c(F)cccc1[C@@H](N)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is OCDGEOHPQUZLPO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H13F4NO2.ClH/c1-21-14-11(3-2-4-12(14)16)13(20)9-5-7-10(8-6-9)22-15(17,18)19;/h2-8,13H,20H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 351.73 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171240227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).