2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride

C15H15ClF3NO3 — CID 171239810

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl
InChIInChI=1S/C15H14F3NO3.ClH/c1-21-11-6-7-12(13(20)8-11)14(19)9-2-4-10(5-3-9)22-15(16,17)18;/h2-8,14,20H,19H2,1H3;1H/t14-;/m0./s1
InChIKeyBSQRHCUJHAKZFK-UQKRIMTDSA-N
MW349.74 g/mol
LogP3.77
Rot. Bonds4

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride (PubChem CID 171239810) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
PubChem CID171239810
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
SMILESCOc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl
InChIInChI=1S/C15H14F3NO3.ClH/c1-21-11-6-7-12(13(20)8-11)14(19)9-2-4-10(5-3-9)22-15(16,17)18;/h2-8,14,20H,19H2,1H3;1H/t14-;/m0./s1
InChIKeyBSQRHCUJHAKZFK-UQKRIMTDSA-N
XLogP3.77
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-5-methoxyphenol
CID 171246523
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
(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-(diethylamino)phenol;hydrochloride
CID 171245477
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3,5-dimethoxyphenol
CID 171242038
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
(S)-(6-methoxynaphthalen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239323
5-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;hydrochloride
CID 171239519
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
(S)-(5-methoxy-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239459

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride (CID 171239810) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride is COc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1.Cl.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride?
The InChIKey is BSQRHCUJHAKZFK-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H14F3NO3.ClH/c1-21-11-6-7-12(13(20)8-11)14(19)9-2-4-10(5-3-9)22-15(16,17)18;/h2-8,14,20H,19H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride has a molecular weight of 349.74 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride is sourced from PubChem (CID 171239810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).