2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline

C18H22F2N2OS — CID 24748982

IUPAC2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
SMILESCN(C)Cc1cc(OCCC[18F])ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3/i19-1
InChIKeyHFHWEFNEZUUCLY-AWDFDDCISA-N
MW351.45 g/mol
LogP4.36
Rot. Bonds8

About 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline

2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline (PubChem CID 24748982) has the molecular formula C18H22F2N2OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
PubChem CID24748982
Molecular FormulaC18H22F2N2OS
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline
SMILESCN(C)Cc1cc(OCCC[18F])ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3/i19-1
InChIKeyHFHWEFNEZUUCLY-AWDFDDCISA-N
XLogP4.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline (CID 24748982) is 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline is CN(C)Cc1cc(OCCC[18F])ccc1Sc1ccc(F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
The InChIKey is HFHWEFNEZUUCLY-AWDFDDCISA-N. The full InChI is InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3/i19-1.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline?
2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline has a molecular weight of 351.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-(3-(18F)fluoropropoxy)phenyl]sulfanyl-5-fluoro(18F)aniline is sourced from PubChem (CID 24748982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).