KZYVHCNOWPIYFI-UHFFFAOYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-fluoro-4-[(4-fluorophenyl)-phenylmethyl]piperazine

2.1.2 InChI

InChI=1S/C17H18F2N2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-10-12-21(19)13-11-20/h1-9,17H,10-13H2

2.1.3 InChI Key

KZYVHCNOWPIYFI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)F)F

2.2 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈F₂N₂
Molecular Weight	288.33 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	288.14380491 g/mol
Monoisotopic Mass	288.14380491 g/mol
Topological Polar Surface Area	6.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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