AU1235

CAT: 0127-BUP11974-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP11974-02Size:10 mg

Selected

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

Quick Request Actions

CAS Number

1338780-86-1

Purity

=98%

Smiles

Fc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(F)c1F

Chemical Information

1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea

CAS Number	1338780-86-1
PubChem CID	54752297
IUPAC Name	1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
Molecular Formula	C17H19F3N2O
Molecular Weight	324.34
XLogP	3.9
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	23
Formal Charge	0
Complexity	445

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)F)F)F

InChI

InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)

InChIKey

PYDHHHKUANVSJV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1338780-86-1

CID: 54752297

Formula: C17H19F3N2O

MW: 324.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	324.34
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	324.14494772
Monoisotopic Mass	324.14494772
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	445
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