1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine

C15H14ClF2NS — CID 63533351

IUPAC1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C15H14ClF2NS/c1-9(19-2)10-3-6-14(12(16)7-10)20-15-8-11(17)4-5-13(15)18/h3-9,19H,1-2H3
InChIKeyJSRLLOYRJRUIKB-UHFFFAOYSA-N
MW313.80 g/mol
LogP5.05
Rot. Bonds4

About 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine

1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 63533351) has the molecular formula C15H14ClF2NS and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID63533351
Molecular FormulaC15H14ClF2NS
Molecular Weight313.80 g/mol
Exact Mass313.05
IUPAC Name1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Sc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C15H14ClF2NS/c1-9(19-2)10-3-6-14(12(16)7-10)20-15-8-11(17)4-5-13(15)18/h3-9,19H,1-2H3
InChIKeyJSRLLOYRJRUIKB-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.80
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-difluorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43519080
1-[3-chloro-4-(2,5-difluorophenoxy)phenyl]-N-methylethanamine
CID 63269825
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[4-(2-chloro-4-fluorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 60966128
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1R)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130690836
(1S)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130663868
1-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43286131
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
1-[3-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 106923151
1-[4-(5-bromo-2,3-difluorophenoxy)-3-chlorophenyl]-N-methylethanamine
CID 107099972
1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 63531848

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine (CID 63533351) is 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Sc2cc(F)ccc2F)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is JSRLLOYRJRUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NS/c1-9(19-2)10-3-6-14(12(16)7-10)20-15-8-11(17)4-5-13(15)18/h3-9,19H,1-2H3.
What are the key properties of 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine?
1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 313.80 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,5-difluorophenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 63533351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).