5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

C17H20BrFN2OS — CID 24750313

IUPAC5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C17H20BrFN2OS/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
InChIKeyZGPGDMLZVXIWAH-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.59
Rot. Bonds7

About 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (PubChem CID 24750313) has the molecular formula C17H20BrFN2OS and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
PubChem CID24750313
Molecular FormulaC17H20BrFN2OS
Molecular Weight399.33 g/mol
Exact Mass398.05
IUPAC Name5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C17H20BrFN2OS/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
InChIKeyZGPGDMLZVXIWAH-UHFFFAOYSA-N
XLogP4.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.59
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-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The IUPAC name of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (CID 24750313) is 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.
What is the SMILES notation for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The canonical SMILES for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline is CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The InChIKey is ZGPGDMLZVXIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2OS/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.
What are the key properties of 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline has a molecular weight of 399.33 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline is sourced from PubChem (CID 24750313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).