4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

C12H15ClF4N2O — CID 171175019

IUPAC4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14F4N2O.ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;/h1-2,7,11,17,19H,3-6H2;1H/t11-;/m0./s1
InChIKeyHOWKUHSSKWKWFW-MERQFXBCSA-N
MW314.71 g/mol
LogP2.46
Rot. Bonds2

About 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171175019) has the molecular formula C12H15ClF4N2O and a molecular weight of 314.71 g/mol. Its IUPAC name is 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171175019
Molecular FormulaC12H15ClF4N2O
Molecular Weight314.71 g/mol
Exact Mass314.08
IUPAC Name4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.Oc1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14F4N2O.ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;/h1-2,7,11,17,19H,3-6H2;1H/t11-;/m0./s1
InChIKeyHOWKUHSSKWKWFW-MERQFXBCSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 52.46
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

2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171162985
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
1-[(1R)-2,2,2-trifluoro-1-(4-fluoro-2-methylphenyl)ethyl]piperazine
CID 171178950
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171175019) is 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is Cl.Oc1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is HOWKUHSSKWKWFW-MERQFXBCSA-N. The full InChI is InChI=1S/C12H14F4N2O.ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;/h1-2,7,11,17,19H,3-6H2;1H/t11-;/m0./s1.
What are the key properties of 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 314.71 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171175019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).