1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine

C15H15F2NS — CID 114934306

IUPAC1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCc2c(F)cccc2F)c1
InChIInChI=1S/C15H15F2NS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8,10H,9,18H2,1H3
InChIKeyOBCMRLABMSELRP-UHFFFAOYSA-N
MW279.35 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine

1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 114934306) has the molecular formula C15H15F2NS and a molecular weight of 279.35 g/mol. Its IUPAC name is 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID114934306
Molecular FormulaC15H15F2NS
Molecular Weight279.35 g/mol
Exact Mass279.09
IUPAC Name1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1cccc(SCc2c(F)cccc2F)c1
InChIInChI=1S/C15H15F2NS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8,10H,9,18H2,1H3
InChIKeyOBCMRLABMSELRP-UHFFFAOYSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114934314
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 64661930
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
1-[3-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]phenyl]ethanamine
CID 64661934
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
CID 114934300
1-[3-(cyclopropylmethylsulfanyl)phenyl]ethanamine
CID 64662516
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
1-[3-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 64662332
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine (CID 114934306) is 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine is CC(N)c1cccc(SCc2c(F)cccc2F)c1.
What is the InChIKey of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is OBCMRLABMSELRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NS/c1-10(18)11-4-2-5-12(8-11)19-9-13-14(16)6-3-7-15(13)17/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 279.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 114934306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).