(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol

C14H20ClFN2O — CID 171174262

IUPAC(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1ccc(Cl)cc1F)N1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c15-11-3-4-12(13(16)10-11)14(2-1-9-19)18-7-5-17-6-8-18/h3-4,10,14,17,19H,1-2,5-9H2/t14-/m0/s1
InChIKeyUOBUPQITLSETLG-AWEZNQCLSA-N
MW286.78 g/mol
LogP2.20
Rot. Bonds5

About (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol

(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174262) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
PubChem CID171174262
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1ccc(Cl)cc1F)N1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c15-11-3-4-12(13(16)10-11)14(2-1-9-19)18-7-5-17-6-8-18/h3-4,10,14,17,19H,1-2,5-9H2/t14-/m0/s1
InChIKeyUOBUPQITLSETLG-AWEZNQCLSA-N
XLogP2.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(5-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174266
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
(4R)-4-(2-chloro-4-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173584
1-[(1S)-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302569
(4R)-4-(2-chloro-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173625
(4S)-4-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171
(4S)-4-(2-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174205
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174284
3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171308647

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol (CID 171174262) is (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol is OCCC[C@@H](c1ccc(Cl)cc1F)N1CCNCC1.
What is the InChIKey of (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The InChIKey is UOBUPQITLSETLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c15-11-3-4-12(13(16)10-11)14(2-1-9-19)18-7-5-17-6-8-18/h3-4,10,14,17,19H,1-2,5-9H2/t14-/m0/s1.
What are the key properties of (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol has a molecular weight of 286.78 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).