2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol

C13H16F4N2O2 — CID 171301804

IUPAC2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
SMILESOc1c(OC(F)(F)F)cccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H16F4N2O2/c14-8-10(19-6-4-18-5-7-19)9-2-1-3-11(12(9)20)21-13(15,16)17/h1-3,10,18,20H,4-8H2/t10-/m1/s1
InChIKeyLCFILANZYUQERL-SNVBAGLBSA-N
MW308.27 g/mol
LogP2.21
Rot. Bonds4

About 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol (PubChem CID 171301804) 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]-6-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
PubChem CID171301804
Molecular FormulaC13H16F4N2O2
Molecular Weight308.27 g/mol
Exact Mass308.11
IUPAC Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
SMILESOc1c(OC(F)(F)F)cccc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C13H16F4N2O2/c14-8-10(19-6-4-18-5-7-19)9-2-1-3-11(12(9)20)21-13(15,16)17/h1-3,10,18,20H,4-8H2/t10-/m1/s1
InChIKeyLCFILANZYUQERL-SNVBAGLBSA-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-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171299347
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
1-[(1R)-2-fluoro-1-(2-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182348

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol (CID 171301804) is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol is Oc1c(OC(F)(F)F)cccc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol?
The InChIKey is LCFILANZYUQERL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c14-8-10(19-6-4-18-5-7-19)9-2-1-3-11(12(9)20)21-13(15,16)17/h1-3,10,18,20H,4-8H2/t10-/m1/s1.
What are the key properties of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol?
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(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]-6-(trifluoromethoxy)phenol is sourced from PubChem (CID 171301804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).