(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

C16H25FN2O — CID 171175810

IUPAC(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C16H25FN2O/c1-12-13(5-4-6-14(12)17)15(16(2,3)11-20)19-9-7-18-8-10-19/h4-6,15,18,20H,7-11H2,1-3H3/t15-/m0/s1
InChIKeyNZXITKNDTLXCDL-HNNXBMFYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds4

About (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol

(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 171175810) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
PubChem CID171175810
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C16H25FN2O/c1-12-13(5-4-6-14(12)17)15(16(2,3)11-20)19-9-7-18-8-10-19/h4-6,15,18,20H,7-11H2,1-3H3/t15-/m0/s1
InChIKeyNZXITKNDTLXCDL-HNNXBMFYSA-N
XLogP2.10
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(3R)-3-(2-chloro-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176270
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3R)-3-(2-chloro-6-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171175887
(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
(3R)-3-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171178289
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
(3R)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171176546
(3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190295
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
(3S)-3-(2-fluoro-5-iodophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181489

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol (CID 171175810) is (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is Cc1c(F)cccc1[C@H](N1CCNCC1)C(C)(C)CO.
What is the InChIKey of (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
The InChIKey is NZXITKNDTLXCDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12-13(5-4-6-14(12)17)15(16(2,3)11-20)19-9-7-18-8-10-19/h4-6,15,18,20H,7-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 280.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171175810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).