2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride

C9H11ClF3NO — CID 171250488

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)C(F)(F)F)c(O)c1.Cl
InChIInChI=1S/C9H10F3NO.ClH/c1-5-2-3-6(7(14)4-5)8(13)9(10,11)12;/h2-4,8,14H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyZRKCXKNEODJCSE-QRPNPIFTSA-N
MW241.64 g/mol
LogP2.68
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride (PubChem CID 171250488) has the molecular formula C9H11ClF3NO and a molecular weight of 241.64 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
PubChem CID171250488
Molecular FormulaC9H11ClF3NO
Molecular Weight241.64 g/mol
Exact Mass241.05
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
SMILESCc1ccc([C@H](N)C(F)(F)F)c(O)c1.Cl
InChIInChI=1S/C9H10F3NO.ClH/c1-5-2-3-6(7(14)4-5)8(13)9(10,11)12;/h2-4,8,14H,13H2,1H3;1H/t8-;/m0./s1
InChIKeyZRKCXKNEODJCSE-QRPNPIFTSA-N
XLogP2.68
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-5-methylphenol
CID 171264627
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride (CID 171250488) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride is Cc1ccc([C@H](N)C(F)(F)F)c(O)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride?
The InChIKey is ZRKCXKNEODJCSE-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10F3NO.ClH/c1-5-2-3-6(7(14)4-5)8(13)9(10,11)12;/h2-4,8,14H,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride has a molecular weight of 241.64 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride is sourced from PubChem (CID 171250488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).