6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

C13H18F3N3O — CID 171298041

IUPAC6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(N)c(O)c1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-8-2-3-9(17)11(20)10(8)12(13(14,15)16)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7,17H2,1H3/t12-/m1/s1
InChIKeyXXACMSVCFBQXME-GFCCVEGCSA-N
MW289.30 g/mol
LogP1.79
Rot. Bonds2

About 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171298041) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171298041
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(N)c(O)c1[C@@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-8-2-3-9(17)11(20)10(8)12(13(14,15)16)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7,17H2,1H3/t12-/m1/s1
InChIKeyXXACMSVCFBQXME-GFCCVEGCSA-N
XLogP1.79
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
6-amino-3-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300547
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
2,6-dimethyl-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277630
1-[(1S)-1-(2-chloro-6-methylphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171177438
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
4-chloro-2-methyl-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171177895
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
1-[(1S)-1-(2,5-dimethylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178089

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171298041) is 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Cc1ccc(N)c(O)c1[C@@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is XXACMSVCFBQXME-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8-2-3-9(17)11(20)10(8)12(13(14,15)16)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7,17H2,1H3/t12-/m1/s1.
What are the key properties of 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 289.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171298041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).