1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

C16H17ClFNS — CID 103050220

IUPAC1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H17ClFNS/c1-11(19-2)12-3-6-15(7-4-12)20-10-13-9-14(17)5-8-16(13)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXGKUOGHZBMGYIY-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine

1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 103050220) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID103050220
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC Name1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H17ClFNS/c1-11(19-2)12-3-6-15(7-4-12)20-10-13-9-14(17)5-8-16(13)18/h3-9,11,19H,10H2,1-2H3
InChIKeyXGKUOGHZBMGYIY-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[[4-(dimethoxymethyl)phenyl]sulfanylmethyl]-1-fluorobenzene
CID 103050213
1-[4-[(2,3-dichlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 107310191
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
1-[4-(2-fluoroethylsulfanyl)phenyl]-N-methylethanamine
CID 80695811
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
2-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106849054
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55112738
1-(4-chloro-2-fluorophenyl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106848824
4-chloro-2-(ethylsulfanylmethyl)-1-fluorobenzene
CID 126990340
N-[(5-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762172
1-[2-chloro-4-[(4-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 114790583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine (CID 103050220) is 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(SCc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is XGKUOGHZBMGYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c1-11(19-2)12-3-6-15(7-4-12)20-10-13-9-14(17)5-8-16(13)18/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 309.84 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 103050220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).