(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride

C13H17ClF4N2O — CID 171173554

IUPAC(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.ClH/c14-11-2-1-9(7-10(11)13(15,16)17)12(8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyRJHSIEVFLRDBBT-UTONKHPSSA-N
MW328.74 g/mol
LogP2.20
Rot. Bonds3

About (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171173554) has the molecular formula C13H17ClF4N2O and a molecular weight of 328.74 g/mol. Its IUPAC name is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171173554
Molecular FormulaC13H17ClF4N2O
Molecular Weight328.74 g/mol
Exact Mass328.10
IUPAC Name(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C13H16F4N2O.ClH/c14-11-2-1-9(7-10(11)13(15,16)17)12(8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1
InChIKeyRJHSIEVFLRDBBT-UTONKHPSSA-N
XLogP2.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288465
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171169221
2-(4-fluoro-3-methylphenyl)-2-piperazin-1-ylethanol
CID 62119944
1-[(1S)-2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171288462
(2R)-2-(3-fluoro-4-methylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174363
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171182619
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
2-(4-fluorophenyl)-2-piperazin-1-ylethanol
CID 11972041
(2R)-2-piperazin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol;hydrochloride
CID 171174833
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (CID 171173554) is (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is Cl.OC[C@H](c1ccc(F)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is RJHSIEVFLRDBBT-UTONKHPSSA-N. The full InChI is InChI=1S/C13H16F4N2O.ClH/c14-11-2-1-9(7-10(11)13(15,16)17)12(8-20)19-5-3-18-4-6-19;/h1-2,7,12,18,20H,3-6,8H2;1H/t12-;/m1./s1.
What are the key properties of (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 328.74 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171173554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).