2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride

C14H12ClF4NO2 — CID 171239132

IUPAC2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O
InChIInChI=1S/C14H11F4NO2.ClH/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18;/h1-7,12,20H,19H2;1H/t12-;/m0./s1
InChIKeyJDQLDAYQQOCFQQ-YDALLXLXSA-N
MW337.70 g/mol
LogP3.90
Rot. Bonds3

About 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride

2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride (PubChem CID 171239132) has the molecular formula C14H12ClF4NO2 and a molecular weight of 337.70 g/mol. Its IUPAC name is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
PubChem CID171239132
Molecular FormulaC14H12ClF4NO2
Molecular Weight337.70 g/mol
Exact Mass337.05
IUPAC Name2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O
InChIInChI=1S/C14H11F4NO2.ClH/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18;/h1-7,12,20H,19H2;1H/t12-;/m0./s1
InChIKeyJDQLDAYQQOCFQQ-YDALLXLXSA-N
XLogP3.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.70
LogP ≤ 53.90
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]-6-fluorophenol
CID 171239131
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
(S)-(3-fluoro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240227
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
(R)-[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171249000
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171256079
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluorophenol
CID 171245952
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
2-fluoro-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171273086

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride (CID 171239132) is 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride is Cl.N[C@@H](c1ccc(OC(F)(F)F)cc1)c1cccc(F)c1O.
What is the InChIKey of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride?
The InChIKey is JDQLDAYQQOCFQQ-YDALLXLXSA-N. The full InChI is InChI=1S/C14H11F4NO2.ClH/c15-11-3-1-2-10(13(11)20)12(19)8-4-6-9(7-5-8)21-14(16,17)18;/h1-7,12,20H,19H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride?
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride has a molecular weight of 337.70 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171239132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).