5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline

C17H20ClFN2OS — CID 24748884

IUPAC5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(Cl)cc1N
InChIInChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i19-1
InChIKeyVGVAYDIHTPWEKS-AWDFDDCISA-N
MW353.88 g/mol
LogP4.48
Rot. Bonds7

About 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline

5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline (PubChem CID 24748884) has the molecular formula C17H20ClFN2OS and a molecular weight of 353.88 g/mol. Its IUPAC name is 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline.

Molecular Properties

Compound Name5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
PubChem CID24748884
Molecular FormulaC17H20ClFN2OS
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline
SMILESCN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(Cl)cc1N
InChIInChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i19-1
InChIKeyVGVAYDIHTPWEKS-AWDFDDCISA-N
XLogP4.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline (CID 24748884) is 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline.
What is the SMILES notation for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The canonical SMILES for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline is CN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
The InChIKey is VGVAYDIHTPWEKS-AWDFDDCISA-N. The full InChI is InChI=1S/C17H20ClFN2OS/c1-21(2)11-12-9-14(22-8-7-19)4-6-16(12)23-17-5-3-13(18)10-15(17)20/h3-6,9-10H,7-8,11,20H2,1-2H3/i19-1.
What are the key properties of 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline?
5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline has a molecular weight of 353.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(dimethylamino)methyl]-4-(2-(18F)fluoroethoxy)phenyl]sulfanyl(18F)aniline is sourced from PubChem (CID 24748884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).