N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

C16H17BrFNS — CID 66347846

IUPACN-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNS/c1-2-19-10-12-4-3-5-15(8-12)20-11-13-6-7-14(18)9-16(13)17/h3-9,19H,2,10-11H2,1H3
InChIKeyZDGWOOUINVALPW-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.99
Rot. Bonds6

About N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66347846) has the molecular formula C16H17BrFNS and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66347846
Molecular FormulaC16H17BrFNS
Molecular Weight354.29 g/mol
Exact Mass353.02
IUPAC NameN-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H17BrFNS/c1-2-19-10-12-4-3-5-15(8-12)20-11-13-6-7-14(18)9-16(13)17/h3-9,19H,2,10-11H2,1H3
InChIKeyZDGWOOUINVALPW-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 102861659
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64661530
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
[3-[[(2-bromo-4-fluorophenyl)methylamino]methyl]phenyl]methanol
CID 103792992
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66347846) is N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is ZDGWOOUINVALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNS/c1-2-19-10-12-4-3-5-15(8-12)20-11-13-6-7-14(18)9-16(13)17/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 354.29 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66347846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).