(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C16H23ClF4N2O — CID 171176987

IUPAC(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1cc(F)ccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2O.ClH/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-9-11(17)3-4-13(12)16(18,19)20;/h3-4,9,14,21,23H,5-8,10H2,1-2H3;1H/t14-;/m0./s1
InChIKeySHQZJZFLKMIWBQ-UQKRIMTDSA-N
MW370.82 g/mol
LogP3.23
Rot. Bonds4

About (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171176987) has the molecular formula C16H23ClF4N2O and a molecular weight of 370.82 g/mol. Its IUPAC name is (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171176987
Molecular FormulaC16H23ClF4N2O
Molecular Weight370.82 g/mol
Exact Mass370.14
IUPAC Name(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@H](c1cc(F)ccc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C16H22F4N2O.ClH/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-9-11(17)3-4-13(12)16(18,19)20;/h3-4,9,14,21,23H,5-8,10H2,1-2H3;1H/t14-;/m0./s1
InChIKeySHQZJZFLKMIWBQ-UQKRIMTDSA-N
XLogP3.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-chloro-5-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176463
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180437
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
(3R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176691
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
1-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171171513
(3S)-3-(2-fluoro-5-iodophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181489
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
1-[(1S)-3-fluoro-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171166070

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171176987) is (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is CC(C)(CO)[C@H](c1cc(F)ccc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is SHQZJZFLKMIWBQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22F4N2O.ClH/c1-15(2,10-23)14(22-7-5-21-6-8-22)12-9-11(17)3-4-13(12)16(18,19)20;/h3-4,9,14,21,23H,5-8,10H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 370.82 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171176987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).