3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H16Cl2F4N2O — CID 171273283

IUPAC3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H](N2CCNCC2)C(F)(F)F)c(F)c1
InChIInChI=1S/C12H14F4N2O.2ClH/c13-10-7-8(19)1-2-9(10)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeySJBDBHDVJSDKOH-NVJADKKVSA-N
MW351.17 g/mol
LogP2.88
Rot. Bonds2

About 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171273283) has the molecular formula C12H16Cl2F4N2O and a molecular weight of 351.17 g/mol. Its IUPAC name is 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171273283
Molecular FormulaC12H16Cl2F4N2O
Molecular Weight351.17 g/mol
Exact Mass350.06
IUPAC Name3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc([C@@H](N2CCNCC2)C(F)(F)F)c(F)c1
InChIInChI=1S/C12H14F4N2O.2ClH/c13-10-7-8(19)1-2-9(10)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeySJBDBHDVJSDKOH-NVJADKKVSA-N
XLogP2.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179102
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
1-[(1R)-2,2,2-trifluoro-1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 171179703
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300601
1-[(1R)-1-(5-chloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178960
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171180339
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171273283) is 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc([C@@H](N2CCNCC2)C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is SJBDBHDVJSDKOH-NVJADKKVSA-N. The full InChI is InChI=1S/C12H14F4N2O.2ClH/c13-10-7-8(19)1-2-9(10)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 351.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171273283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).