(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride

C13H17Cl2F3N2O — CID 171174831

IUPAC(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-11-7-9(1-2-10(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-;/m0./s1
InChIKeyNRPUPSGAVUNKGM-YDALLXLXSA-N
MW345.19 g/mol
LogP2.72
Rot. Bonds3

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

(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171174831) has the molecular formula C13H17Cl2F3N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171174831
Molecular FormulaC13H17Cl2F3N2O
Molecular Weight345.19 g/mol
Exact Mass344.07
IUPAC Name(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
SMILESCl.OC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-11-7-9(1-2-10(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-;/m0./s1
InChIKeyNRPUPSGAVUNKGM-YDALLXLXSA-N
XLogP2.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173554
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171296146

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride (CID 171174831) is (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is Cl.OC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is NRPUPSGAVUNKGM-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClF3N2O.ClH/c14-11-7-9(1-2-10(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-;/m0./s1.
What are the key properties of (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride?
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171174831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).