1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine

C13H17ClF3N3 — CID 171303582

IUPAC1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(Cl)nc1)N1CCNCC1
InChIInChI=1S/C13H17ClF3N3/c14-12-2-1-10(9-19-12)11(3-4-13(15,16)17)20-7-5-18-6-8-20/h1-2,9,11,18H,3-8H2/t11-/m1/s1
InChIKeyKAYFSUODZYHJOF-LLVKDONJSA-N
MW307.75 g/mol
LogP3.02
Rot. Bonds4

About 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171303582) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171303582
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@H](c1ccc(Cl)nc1)N1CCNCC1
InChIInChI=1S/C13H17ClF3N3/c14-12-2-1-10(9-19-12)11(3-4-13(15,16)17)20-7-5-18-6-8-20/h1-2,9,11,18H,3-8H2/t11-/m1/s1
InChIKeyKAYFSUODZYHJOF-LLVKDONJSA-N
XLogP3.02
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302618
1-[(1S)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302619
1-[(1S)-1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine
CID 171302598
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-1-(6-chloro-3-pyridinyl)-2-cyclopropylethyl]piperazine
CID 171276536
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine (CID 171303582) is 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@H](c1ccc(Cl)nc1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is KAYFSUODZYHJOF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c14-12-2-1-10(9-19-12)11(3-4-13(15,16)17)20-7-5-18-6-8-20/h1-2,9,11,18H,3-8H2/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 307.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171303582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).