(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C16H22F4N2O — CID 171176546

IUPAC(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C16H22F4N2O/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-4-3-11(9-13(12)17)16(18,19)20/h3-4,9,14,21,23H,5-8,10H2,1-2H3/t14-/m0/s1
InChIKeyFYAYANWBGLSGSA-AWEZNQCLSA-N
MW334.36 g/mol
LogP2.81
Rot. Bonds4

About (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171176546) has the molecular formula C16H22F4N2O and a molecular weight of 334.36 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171176546
Molecular FormulaC16H22F4N2O
Molecular Weight334.36 g/mol
Exact Mass334.17
IUPAC Name(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1
InChIInChI=1S/C16H22F4N2O/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-4-3-11(9-13(12)17)16(18,19)20/h3-4,9,14,21,23H,5-8,10H2,1-2H3/t14-/m0/s1
InChIKeyFYAYANWBGLSGSA-AWEZNQCLSA-N
XLogP2.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178323
(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176987
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
(3S)-3-(2-fluoro-5-iodophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181489
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
(3S)-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171180566
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171176546) is (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@H](c1ccc(C(F)(F)F)cc1F)N1CCNCC1.
What is the InChIKey of (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is FYAYANWBGLSGSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F4N2O/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-4-3-11(9-13(12)17)16(18,19)20/h3-4,9,14,21,23H,5-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 334.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171176546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).