(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C17H22F6N2O — CID 171178323

IUPAC(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C17H22F6N2O/c1-15(2,10-26)14(25-5-3-24-4-6-25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9,14,24,26H,3-6,10H2,1-2H3/t14-/m1/s1
InChIKeyLINASAOPXUVLRY-CQSZACIVSA-N
MW384.36 g/mol
LogP3.69
Rot. Bonds4

About (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171178323) has the molecular formula C17H22F6N2O and a molecular weight of 384.36 g/mol. Its IUPAC name is (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171178323
Molecular FormulaC17H22F6N2O
Molecular Weight384.36 g/mol
Exact Mass384.16
IUPAC Name(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCC(C)(CO)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C17H22F6N2O/c1-15(2,10-26)14(25-5-3-24-4-6-25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9,14,24,26H,3-6,10H2,1-2H3/t14-/m1/s1
InChIKeyLINASAOPXUVLRY-CQSZACIVSA-N
XLogP3.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171174948
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171272854
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-2,2-difluoro-3-[3-methoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180237
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171165250
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
(3R)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190541
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171178323) is (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is CC(C)(CO)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is LINASAOPXUVLRY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22F6N2O/c1-15(2,10-26)14(25-5-3-24-4-6-25)11-7-12(16(18,19)20)9-13(8-11)17(21,22)23/h7-9,14,24,26H,3-6,10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 384.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171178323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).