CAS 3382-63-6

1 2D Structure

CAS 3382-63-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-fluoroanilino)methylidene]cyclohexa-2,5-dien-1-one

2.1.2 InChI

InChI=1S/C13H10FNO/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(16)8-2-10/h1-9,15H

2.1.3 InChI Key

QVDWVRKNMDWNRU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F

2.1.5 Isomeric SMILES

C1=CC(=O)C=CC1=CNC2=CC=C(C=C2)F

2.2 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀FNO
Molecular Weight	215.22 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	215.074642105 g/mol
Monoisotopic Mass	215.074642105 g/mol
Topological Polar Surface Area	29.1 A^2
Heavy Atom Count	16
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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