BETP 100mg

CAT: 0628-A13781-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A13781-100Size:100 mg

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CAS Number

1371569-69-5

Chemical Information

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine

CAS Number	1371569-69-5
PubChem CID	49868481
IUPAC Name	2-ethylsulfinyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
Molecular Formula	C20H17F3N2O2S
Molecular Weight	406.4
XLogP	4
Topological Polar Surface Area	71.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	514

SMILES

CCS(=O)C1=NC(=CC(=N1)C(F)(F)F)C2=CC(=CC=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C20H17F3N2O2S/c1-2-28(26)19-24-17(12-18(25-19)20(21,22)23)15-9-6-10-16(11-15)27-13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3

InChIKey

NTDFYGSSDDMNHI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1371569-69-5

CID: 49868481

Formula: C20H17F3N2O2S

MW: 406.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	406.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	406.09628345
Monoisotopic Mass	406.09628345
Topological Polar Surface Area	71.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	514
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
Compound Is Canonicalized	Yes

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