(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol

C14H20ClFN2O — CID 171174284

IUPAC(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c15-14-11(3-1-4-12(14)16)13(5-2-10-19)18-8-6-17-7-9-18/h1,3-4,13,17,19H,2,5-10H2/t13-/m0/s1
InChIKeyLXPCRVSJTGAXAS-ZDUSSCGKSA-N
MW286.78 g/mol
LogP2.20
Rot. Bonds5

About (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol

(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol (PubChem CID 171174284) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
PubChem CID171174284
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name(4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
SMILESOCCC[C@@H](c1cccc(F)c1Cl)N1CCNCC1
InChIInChI=1S/C14H20ClFN2O/c15-14-11(3-1-4-12(14)16)13(5-2-10-19)18-8-6-17-7-9-18/h1,3-4,13,17,19H,2,5-10H2/t13-/m0/s1
InChIKeyLXPCRVSJTGAXAS-ZDUSSCGKSA-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-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171
(4S)-4-(5-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174266
(4S)-4-(4-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174262
(4R)-4-(2-chloro-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173625
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
(4R)-4-(2-chloro-4-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173584
(4R)-4-(2-fluoro-3-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173679
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171174280
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
(4R)-4-piperazin-1-yl-4-[2-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171173694
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The IUPAC name of (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol (CID 171174284) is (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol.
What is the SMILES notation for (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The canonical SMILES for (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol is OCCC[C@@H](c1cccc(F)c1Cl)N1CCNCC1.
What is the InChIKey of (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
The InChIKey is LXPCRVSJTGAXAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c15-14-11(3-1-4-12(14)16)13(5-2-10-19)18-8-6-17-7-9-18/h1,3-4,13,17,19H,2,5-10H2/t13-/m0/s1.
What are the key properties of (4S)-4-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol?
(4S)-4-(2-chloro-3-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-(2-chloro-3-fluorophenyl)-4-piperazin-1-ylbutan-1-ol is sourced from PubChem (CID 171174284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).