1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine

C14H18F3N3 — CID 66202797

IUPAC1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine
SMILESFc1cc(CN2CC(N3CCNCC3)C2)cc(F)c1F
InChIInChI=1S/C14H18F3N3/c15-12-5-10(6-13(16)14(12)17)7-19-8-11(9-19)20-3-1-18-2-4-20/h5-6,11,18H,1-4,7-9H2
InChIKeyKTBQPXJPZOMVMY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.19
Rot. Bonds3

About 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine

1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine (PubChem CID 66202797) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine
PubChem CID66202797
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine
SMILESFc1cc(CN2CC(N3CCNCC3)C2)cc(F)c1F
InChIInChI=1S/C14H18F3N3/c15-12-5-10(6-13(16)14(12)17)7-19-8-11(9-19)20-3-1-18-2-4-20/h5-6,11,18H,1-4,7-9H2
InChIKeyKTBQPXJPZOMVMY-UHFFFAOYSA-N
XLogP1.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine (CID 66202797) is 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine is Fc1cc(CN2CC(N3CCNCC3)C2)cc(F)c1F.
What is the InChIKey of 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine?
The InChIKey is KTBQPXJPZOMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c15-12-5-10(6-13(16)14(12)17)7-19-8-11(9-19)20-3-1-18-2-4-20/h5-6,11,18H,1-4,7-9H2.
What are the key properties of 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine?
1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine has a molecular weight of 285.31 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4,5-trifluorophenyl)methyl]azetidin-3-yl]piperazine is sourced from PubChem (CID 66202797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).