6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride

C15H14ClF4NO2 — CID 171253436

IUPAC6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1F.Cl
InChIInChI=1S/C15H13F4NO2.ClH/c1-8-2-7-11(14(21)12(8)16)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m0./s1
InChIKeyUCYBZDZIRYIUKV-ZOWNYOTGSA-N
MW351.73 g/mol
LogP4.21
Rot. Bonds3

About 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride

6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride (PubChem CID 171253436) has the molecular formula C15H14ClF4NO2 and a molecular weight of 351.73 g/mol. Its IUPAC name is 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride.

Molecular Properties

Compound Name6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
PubChem CID171253436
Molecular FormulaC15H14ClF4NO2
Molecular Weight351.73 g/mol
Exact Mass351.06
IUPAC Name6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
SMILESCc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1F.Cl
InChIInChI=1S/C15H13F4NO2.ClH/c1-8-2-7-11(14(21)12(8)16)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m0./s1
InChIKeyUCYBZDZIRYIUKV-ZOWNYOTGSA-N
XLogP4.21
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 54.21
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

6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethylphenol;hydrochloride
CID 171248077
(S)-(4-methylnaphthalen-1-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171242636
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-fluoro-6-methylphenol
CID 171257315
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethoxy)phenol;hydrochloride
CID 171255541
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol
CID 171239131
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940
3-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171256079
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256311
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-methoxyphenol;hydrochloride
CID 171239810

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride?
The IUPAC name of 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride (CID 171253436) is 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride.
What is the SMILES notation for 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride?
The canonical SMILES for 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride is Cc1ccc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c(O)c1F.Cl.
What is the InChIKey of 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride?
The InChIKey is UCYBZDZIRYIUKV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H13F4NO2.ClH/c1-8-2-7-11(14(21)12(8)16)13(20)9-3-5-10(6-4-9)22-15(17,18)19;/h2-7,13,21H,20H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride?
6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride has a molecular weight of 351.73 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride is sourced from PubChem (CID 171253436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).