2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine

C16H17F2NS — CID 63819591

IUPAC2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCc1ccccc1CSc1c(F)cc(CCN)cc1F
InChIInChI=1S/C16H17F2NS/c1-11-4-2-3-5-13(11)10-20-16-14(17)8-12(6-7-19)9-15(16)18/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyHFKJIVLGSOHABF-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.07
Rot. Bonds5

About 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine

2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 63819591) has the molecular formula C16H17F2NS and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID63819591
Molecular FormulaC16H17F2NS
Molecular Weight293.38 g/mol
Exact Mass293.10
IUPAC Name2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCc1ccccc1CSc1c(F)cc(CCN)cc1F
InChIInChI=1S/C16H17F2NS/c1-11-4-2-3-5-13(11)10-20-16-14(17)8-12(6-7-19)9-15(16)18/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyHFKJIVLGSOHABF-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63819924
3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 63803067
3,5-difluoro-N'-hydroxy-4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 81287052
2-(4-ethylsulfanyl-3,5-difluorophenyl)ethanamine
CID 63835465
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
2-(3,5-difluoro-4-methylsulfanylphenyl)ethanamine
CID 63818519
2-fluoro-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 79141636
1-[3-fluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 63809369
2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine
CID 63818628
ethane;2-(2-methylphenyl)ethanamine
CID 91237349
3-fluoro-2-[(2-methylphenyl)methylsulfanyl]benzaldehyde
CID 114070218
(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 55184818

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine (CID 63819591) is 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine is Cc1ccccc1CSc1c(F)cc(CCN)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is HFKJIVLGSOHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NS/c1-11-4-2-3-5-13(11)10-20-16-14(17)8-12(6-7-19)9-15(16)18/h2-5,8-9H,6-7,10,19H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine?
2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 293.38 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 63819591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).