1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride

C14H20ClF3N2 — CID 171164975

IUPAC1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C14H19F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)10-8-11(15)14(17)12(16)9-10;/h8-9,13,18H,2-7H2,1H3;1H/t13-;/m0./s1
InChIKeyKYHVOYFNYXUEJP-ZOWNYOTGSA-N
MW308.78 g/mol
LogP3.27
Rot. Bonds4

About 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride

1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride (PubChem CID 171164975) has the molecular formula C14H20ClF3N2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
PubChem CID171164975
Molecular FormulaC14H20ClF3N2
Molecular Weight308.78 g/mol
Exact Mass308.13
IUPAC Name1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C14H19F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)10-8-11(15)14(17)12(16)9-10;/h8-9,13,18H,2-7H2,1H3;1H/t13-;/m0./s1
InChIKeyKYHVOYFNYXUEJP-ZOWNYOTGSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
1-[(1S)-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine
CID 171167033
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537
1-[(1R)-1-(4-bromo-3-fluorophenyl)butyl]piperazine
CID 171168943
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171273865
1-[(1R)-1-(3-chloro-4-fluorophenyl)butyl]piperazine;hydrochloride
CID 171168852

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride (CID 171164975) is 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride is CCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride?
The InChIKey is KYHVOYFNYXUEJP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)10-8-11(15)14(17)12(16)9-10;/h8-9,13,18H,2-7H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride?
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride has a molecular weight of 308.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride is sourced from PubChem (CID 171164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).