(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride

C14H17ClF6N2O — CID 171173861

IUPAC(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2O.ClH/c15-13(16,17)9-1-2-11(14(18,19)20)10(7-9)12(8-23)22-5-3-21-4-6-22;/h1-2,7,12,21,23H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyFGIHQTLBGIAFGR-UTONKHPSSA-N
MW378.74 g/mol
LogP3.08
Rot. Bonds3

About (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171173861) has the molecular formula C14H17ClF6N2O and a molecular weight of 378.74 g/mol. Its IUPAC name is (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171173861
Molecular FormulaC14H17ClF6N2O
Molecular Weight378.74 g/mol
Exact Mass378.09
IUPAC Name(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C14H16F6N2O.ClH/c15-13(16,17)9-1-2-11(14(18,19)20)10(7-9)12(8-23)22-5-3-21-4-6-22;/h1-2,7,12,21,23H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyFGIHQTLBGIAFGR-UTONKHPSSA-N
XLogP3.08
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182011
(2S)-2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 171173695
(2R)-2-piperazin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol;hydrochloride
CID 171174833
1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166007
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1S)-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166361
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (CID 171173861) is (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is Cl.OC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is FGIHQTLBGIAFGR-UTONKHPSSA-N. The full InChI is InChI=1S/C14H16F6N2O.ClH/c15-13(16,17)9-1-2-11(14(18,19)20)10(7-9)12(8-23)22-5-3-21-4-6-22;/h1-2,7,12,21,23H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 378.74 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171173861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).