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

C14H21FN2O — CID 171174280

IUPAC(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C14H21FN2O/c1-11-12(3-2-4-13(11)15)14(5-10-18)17-8-6-16-7-9-17/h2-4,14,16,18H,5-10H2,1H3/t14-/m0/s1
InChIKeyNODLSVSGXCFNPH-AWEZNQCLSA-N
MW252.33 g/mol
LogP1.46
Rot. Bonds4

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

(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171174280) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171174280
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1c(F)cccc1[C@H](CCO)N1CCNCC1
InChIInChI=1S/C14H21FN2O/c1-11-12(3-2-4-13(11)15)14(5-10-18)17-8-6-16-7-9-17/h2-4,14,16,18H,5-10H2,1H3/t14-/m0/s1
InChIKeyNODLSVSGXCFNPH-AWEZNQCLSA-N
XLogP1.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
1-[(1R)-2-cyclopropyl-1-(3-fluoro-2-methylphenyl)ethyl]piperazine
CID 171169448
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
(4S)-4-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810
(3R)-2,2-difluoro-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171179192
(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174284
(3R)-3-piperazin-1-yl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 171173703
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171174280) is (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol is Cc1c(F)cccc1[C@H](CCO)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is NODLSVSGXCFNPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11-12(3-2-4-13(11)15)14(5-10-18)17-8-6-16-7-9-17/h2-4,14,16,18H,5-10H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 252.33 g/mol, XLogP of 1.46, 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)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171174280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).