MDL 100009

CAT: 0127-BUP08072-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP08072-01Size:5 mg

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CAS Number

175673-57-1

Purity

=98%

Smiles

[C@@H](O)(C1=C(OC)C(OC)=CC=C1)C2CCN(CCC3=CC=C(F)C=C3)CC2

Chemical Information

(S)-(2,3-Dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol

CAS Number	175673-57-1
PubChem CID	11953651
IUPAC Name	(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Molecular Formula	C22H28FNO3
Molecular Weight	373.5
XLogP	3.9
Topological Polar Surface Area	41.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	422

SMILES

COC1=CC=CC(=C1OC)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O

InChI

InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m0/s1

InChIKey

HXTGXYRHXAGCFP-NRFANRHFSA-N

Chemical Structure

2D Structure

CAS: 175673-57-1

CID: 11953651

Formula: C22H28FNO3

MW: 373.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	373.5
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	373.20532192
Monoisotopic Mass	373.20532192
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	422
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
M22953-01	MDL 100009