N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

C16H17BrFNS — CID 79747602

IUPACN-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNS/c1-3-19-16(11-4-7-13(20-2)8-5-11)12-6-9-15(18)14(17)10-12/h4-10,16,19H,3H2,1-2H3
InChIKeyUWFFWPOOFWNSEH-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.01
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 79747602) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID79747602
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNS/c1-3-19-16(11-4-7-13(20-2)8-5-11)12-6-9-15(18)14(17)10-12/h4-10,16,19H,3H2,1-2H3
InChIKeyUWFFWPOOFWNSEH-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212535
N-[(3-bromo-4-fluorophenyl)-pyrimidin-5-ylmethyl]ethanamine
CID 82809323
N-[(3-bromo-4-fluorophenyl)-(3-bromophenyl)methyl]ethanamine
CID 79747194
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-methylsulfanylphenyl)ethanamine
CID 115818820
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-fluorophenyl)methyl]ethanamine
CID 79746769
N-[(3-bromo-4-fluorophenyl)-(2-chloro-6-fluorophenyl)methyl]ethanamine
CID 79747189
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
N-[(4-bromo-2-chlorophenyl)-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79747518
N-[(3-bromo-4-fluorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 107950736
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212882
N-[(3-bromo-4-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 81109551

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (CID 79747602) is N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is UWFFWPOOFWNSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-3-19-16(11-4-7-13(20-2)8-5-11)12-6-9-15(18)14(17)10-12/h4-10,16,19H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 354.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 79747602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).