(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride

C14H20ClF3N2O — CID 171174457

IUPAC(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C14H19F3N2O.ClH/c15-11-8-10(9-12(16)14(11)17)13(2-1-7-20)19-5-3-18-4-6-19;/h8-9,13,18,20H,1-7H2;1H/t13-;/m0./s1
InChIKeyCMMMQMLXDRIMIF-ZOWNYOTGSA-N
MW324.77 g/mol
LogP2.24
Rot. Bonds5

About (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride

(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride (PubChem CID 171174457) has the molecular formula C14H20ClF3N2O and a molecular weight of 324.77 g/mol. Its IUPAC name is (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
PubChem CID171174457
Molecular FormulaC14H20ClF3N2O
Molecular Weight324.77 g/mol
Exact Mass324.12
IUPAC Name(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
SMILESCl.OCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C14H19F3N2O.ClH/c15-11-8-10(9-12(16)14(11)17)13(2-1-7-20)19-5-3-18-4-6-19;/h8-9,13,18,20H,1-7H2;1H/t13-;/m0./s1
InChIKeyCMMMQMLXDRIMIF-ZOWNYOTGSA-N
XLogP2.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
(4S)-4-(3-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174249
1-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174113
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173340
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174064
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
(4S)-4-(2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174171

Frequently Asked Questions

What is the IUPAC name of (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride (CID 171174457) is (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride is Cl.OCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.
What is the InChIKey of (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride?
The InChIKey is CMMMQMLXDRIMIF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19F3N2O.ClH/c15-11-8-10(9-12(16)14(11)17)13(2-1-7-20)19-5-3-18-4-6-19;/h8-9,13,18,20H,1-7H2;1H/t13-;/m0./s1.
What are the key properties of (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride?
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171174457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).