AVE3085

CAT: 0926-ATA34885-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ATA34885-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

450348-85-3

MDL Number

MFCD30532601

Smiles

C1C (CC2=CC=CC=C21) NC (=O) C3=CC=C (C=C3) F

Molecular Formula

C16H14FNO

Molecular Weight

255.29 g/mol

Controlled

Chemical Information

Ave-3085

CAS Number	450348-85-3
PubChem CID	3510704
IUPAC Name	N-(2,3-dihydro-1H-inden-2-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide
Molecular Formula	C17H13F2NO3
Molecular Weight	317.29
XLogP	3.8
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	459

SMILES

C1C(CC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)OC(O4)(F)F

InChI

InChI=1S/C17H13F2NO3/c18-17(19)22-14-6-5-12(9-15(14)23-17)16(21)20-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,20,21)

InChIKey

OKCJNSDIVCXYAL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 450348-85-3

CID: 3510704

Formula: C17H13F2NO3

MW: 317.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	317.29
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	317.08634960
Monoisotopic Mass	317.08634960
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	459
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
Compound Is Canonicalized	Yes

Catalog	Name
GTR19203999-01	AVE3085