2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol

C13H16F4N2O2 — CID 171182033

IUPAC2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
SMILESOc1ccc(OC(F)(F)F)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H16F4N2O2/c14-8-11(19-5-3-18-4-6-19)10-7-9(1-2-12(10)20)21-13(15,16)17/h1-2,7,11,18,20H,3-6,8H2/t11-/m1/s1
InChIKeyRLJQUAYAUXESFP-LLVKDONJSA-N
MW308.27 g/mol
LogP2.21
Rot. Bonds4

About 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol (PubChem CID 171182033) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
PubChem CID171182033
Molecular FormulaC13H16F4N2O2
Molecular Weight308.27 g/mol
Exact Mass308.11
IUPAC Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
SMILESOc1ccc(OC(F)(F)F)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H16F4N2O2/c14-8-11(19-5-3-18-4-6-19)10-7-9(1-2-12(10)20)21-13(15,16)17/h1-2,7,11,18,20H,3-6,8H2/t11-/m1/s1
InChIKeyRLJQUAYAUXESFP-LLVKDONJSA-N
XLogP2.21
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
1-[(1R)-2-fluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 171182554
(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174884
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol (CID 171182033) is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol is Oc1ccc(OC(F)(F)F)cc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol?
The InChIKey is RLJQUAYAUXESFP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c14-8-11(19-5-3-18-4-6-19)10-7-9(1-2-12(10)20)21-13(15,16)17/h1-2,7,11,18,20H,3-6,8H2/t11-/m1/s1.
What are the key properties of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol?
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol has a molecular weight of 308.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171182033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).