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

C15H14Cl2FNS — CID 106534223

IUPACN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H14Cl2FNS/c1-2-19-9-10-5-11(18)7-13(6-10)20-12-3-4-14(16)15(17)8-12/h3-8,19H,2,9H2,1H3
InChIKeyUGKOMEPWOQBLOO-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.39
Rot. Bonds5

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

N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine (PubChem CID 106534223) has the molecular formula C15H14Cl2FNS and a molecular weight of 330.26 g/mol. Its IUPAC name is N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
PubChem CID106534223
Molecular FormulaC15H14Cl2FNS
Molecular Weight330.26 g/mol
Exact Mass329.02
IUPAC NameN-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)cc(Sc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H14Cl2FNS/c1-2-19-9-10-5-11(18)7-13(6-10)20-12-3-4-14(16)15(17)8-12/h3-8,19H,2,9H2,1H3
InChIKeyUGKOMEPWOQBLOO-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-[[3-fluoro-5-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 106533997
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 106534221
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[3-fluoro-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106534219
N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 106533950
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-[[3-fluoro-5-(2-methoxyphenyl)sulfanylphenyl]methyl]ethanamine
CID 106534180
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106533962
3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106534120
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[4-(3-chlorophenyl)sulfanyl-3,5-difluorophenyl]methyl]ethanamine
CID 63807560
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine (CID 106534223) is N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine is CCNCc1cc(F)cc(Sc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine?
The InChIKey is UGKOMEPWOQBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNS/c1-2-19-9-10-5-11(18)7-13(6-10)20-12-3-4-14(16)15(17)8-12/h3-8,19H,2,9H2,1H3.
What are the key properties of N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine?
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-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-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 106534223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).