1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine

C13H16F4N2 — CID 171164693

IUPAC1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
SMILESFCC[C@@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C13H16F4N2/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17/h1-2,11,18H,3-8H2/t11-/m0/s1
InChIKeyUFKYATSFTMONET-NSHDSACASA-N
MW276.28 g/mol
LogP2.41
Rot. Bonds4

About 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine

1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine (PubChem CID 171164693) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
PubChem CID171164693
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine
SMILESFCC[C@@H](c1c(F)ccc(F)c1F)N1CCNCC1
InChIInChI=1S/C13H16F4N2/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17/h1-2,11,18H,3-8H2/t11-/m0/s1
InChIKeyUFKYATSFTMONET-NSHDSACASA-N
XLogP2.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170090
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094
(2S)-2-piperazin-1-yl-2-(2,3,6-trifluorophenyl)ethanol
CID 171173617
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-3-fluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165540
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine (CID 171164693) is 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine is FCC[C@@H](c1c(F)ccc(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine?
The InChIKey is UFKYATSFTMONET-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F4N2/c14-4-3-11(19-7-5-18-6-8-19)12-9(15)1-2-10(16)13(12)17/h1-2,11,18H,3-8H2/t11-/m0/s1.
What are the key properties of 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine?
1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine has a molecular weight of 276.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-fluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine is sourced from PubChem (CID 171164693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).