(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C16H22ClF3N2O — CID 171178289

IUPAC(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C16H22ClF3N2O/c1-15(2,10-23)14(22-8-6-21-7-9-22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,14,21,23H,6-10H2,1-2H3/t14-/m0/s1
InChIKeyARFOWEAXMWDAAS-AWEZNQCLSA-N
MW350.81 g/mol
LogP3.32
Rot. Bonds4

About (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171178289) has the molecular formula C16H22ClF3N2O and a molecular weight of 350.81 g/mol. Its IUPAC name is (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171178289
Molecular FormulaC16H22ClF3N2O
Molecular Weight350.81 g/mol
Exact Mass350.14
IUPAC Name(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1
InChIInChI=1S/C16H22ClF3N2O/c1-15(2,10-23)14(22-8-6-21-7-9-22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,14,21,23H,6-10H2,1-2H3/t14-/m0/s1
InChIKeyARFOWEAXMWDAAS-AWEZNQCLSA-N
XLogP3.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3R)-3-(2,3-dichlorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190034
(3R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176691
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171280041
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176987
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292669
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171550
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171166366
1-[(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166305
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
1-[(1R)-2,2-dimethyl-1-[2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170430

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171178289) is (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@H](c1cccc(C(F)(F)F)c1Cl)N1CCNCC1.
What is the InChIKey of (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is ARFOWEAXMWDAAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClF3N2O/c1-15(2,10-23)14(22-8-6-21-7-9-22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,14,21,23H,6-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 350.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171178289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).