1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine

C15H15ClFNS — CID 64661930

IUPAC1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H15ClFNS/c1-10(18)11-3-2-4-14(7-11)19-9-12-5-6-13(17)8-15(12)16/h2-8,10H,9,18H2,1H3
InChIKeyQKPOOCWCAGSPLY-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.79
Rot. Bonds4

About 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine

1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 64661930) has the molecular formula C15H15ClFNS and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID64661930
Molecular FormulaC15H15ClFNS
Molecular Weight295.81 g/mol
Exact Mass295.06
IUPAC Name1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H15ClFNS/c1-10(18)11-3-2-4-14(7-11)19-9-12-5-6-13(17)8-15(12)16/h2-8,10H,9,18H2,1H3
InChIKeyQKPOOCWCAGSPLY-UHFFFAOYSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 66348940
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 114934306
(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-5-fluorophenyl]ethanamine
CID 103288661
1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64661530
1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64664438
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
(1R)-1-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615235
1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64661934
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine (CID 64661930) is 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine is CC(N)c1cccc(SCc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is QKPOOCWCAGSPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNS/c1-10(18)11-3-2-4-14(7-11)19-9-12-5-6-13(17)8-15(12)16/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine?
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 295.81 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 64661930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).