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

C13H16F4N2O — CID 171298401

IUPAC3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16F4N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1
InChIKeyRVJQCLCVYZLKEA-GFCCVEGCSA-N
MW292.28 g/mol
LogP2.35
Rot. Bonds2

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

3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171298401) has the molecular formula C13H16F4N2O and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171298401
Molecular FormulaC13H16F4N2O
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1O
InChIInChI=1S/C13H16F4N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1
InChIKeyRVJQCLCVYZLKEA-GFCCVEGCSA-N
XLogP2.35
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.35
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-fluoro-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298001
3-bromo-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171297401
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298041
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
6-fluoro-3-(trifluoromethyl)-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171301961
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166562
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171298401) is 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is Cc1ccc(F)c([C@@H](N2CCNCC2)C(F)(F)F)c1O.
What is the InChIKey of 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is RVJQCLCVYZLKEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F4N2O/c1-8-2-3-9(14)10(11(8)20)12(13(15,16)17)19-6-4-18-5-7-19/h2-3,12,18,20H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 292.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).