5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline

C16H18BrFN2S — CID 10948633

IUPAC5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline
SMILESCN(CCF)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C16H18BrFN2S/c1-20(9-8-18)11-12-4-2-3-5-15(12)21-16-7-6-13(17)10-14(16)19/h2-7,10H,8-9,11,19H2,1H3
InChIKeyYVYWJBOSHKKYEO-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.58
Rot. Bonds6

About 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline

5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline (PubChem CID 10948633) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline
PubChem CID10948633
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC Name5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline
SMILESCN(CCF)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C16H18BrFN2S/c1-20(9-8-18)11-12-4-2-3-5-15(12)21-16-7-6-13(17)10-14(16)19/h2-7,10H,8-9,11,19H2,1H3
InChIKeyYVYWJBOSHKKYEO-UHFFFAOYSA-N
XLogP4.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline?
The IUPAC name of 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline (CID 10948633) is 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline.
What is the SMILES notation for 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline?
The canonical SMILES for 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline is CN(CCF)Cc1ccccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline?
The InChIKey is YVYWJBOSHKKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c1-20(9-8-18)11-12-4-2-3-5-15(12)21-16-7-6-13(17)10-14(16)19/h2-7,10H,8-9,11,19H2,1H3.
What are the key properties of 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline?
5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline has a molecular weight of 369.30 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[[2-fluoroethyl(methyl)amino]methyl]phenyl]sulfanylaniline is sourced from PubChem (CID 10948633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).