N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine

C15H14Cl2FNS — CID 63805067

IUPACN-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C15H14Cl2FNS/c1-2-19-9-10-3-6-14(13(18)7-10)20-15-8-11(16)4-5-12(15)17/h3-8,19H,2,9H2,1H3
InChIKeyPLELFARKOQEBNV-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.39
Rot. Bonds5

About N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine

N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine (PubChem CID 63805067) has the molecular formula C15H14Cl2FNS and a molecular weight of 330.26 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
PubChem CID63805067
Molecular FormulaC15H14Cl2FNS
Molecular Weight330.26 g/mol
Exact Mass329.02
IUPAC NameN-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C15H14Cl2FNS/c1-2-19-9-10-3-6-14(13(18)7-10)20-15-8-11(16)4-5-12(15)17/h3-8,19H,2,9H2,1H3
InChIKeyPLELFARKOQEBNV-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767
[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methanol
CID 63812756
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[[4-(2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43282679
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine (CID 63805067) is N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1.
What is the InChIKey of N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine?
The InChIKey is PLELFARKOQEBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNS/c1-2-19-9-10-3-6-14(13(18)7-10)20-15-8-11(16)4-5-12(15)17/h3-8,19H,2,9H2,1H3.
What are the key properties of N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine?
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine has a molecular weight of 330.26 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 63805067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).