1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine

C15H15F2NS — CID 105409391

IUPAC1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccc(SCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C15H15F2NS/c1-10(18)12-2-4-15(5-3-12)19-9-11-6-13(16)8-14(17)7-11/h2-8,10H,9,18H2,1H3
InChIKeyHECNXEOUZMEWSJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine

1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 105409391) has the molecular formula C15H15F2NS and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID105409391
Molecular FormulaC15H15F2NS
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
SMILESCC(N)c1ccc(SCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C15H15F2NS/c1-10(18)12-2-4-15(5-3-12)19-9-11-6-13(16)8-14(17)7-11/h2-8,10H,9,18H2,1H3
InChIKeyHECNXEOUZMEWSJ-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 ≤ 500279.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 79697398
1-[4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 43167568
1-[3-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanol
CID 105409441
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
(1R)-1-(4-ethylphenyl)ethanamine
CID 2063952
4-[(1S)-1-aminoethyl]-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28802643
1-[4-(2,4,6-trifluorophenyl)phenyl]ethanamine
CID 61034165
2-(3-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 79217792
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
1-[4-(3-fluoro-5-methylphenyl)phenyl]ethanamine
CID 79689806
[3-fluoro-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]boronic acid
CID 79707035

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine (CID 105409391) is 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine is CC(N)c1ccc(SCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is HECNXEOUZMEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NS/c1-10(18)12-2-4-15(5-3-12)19-9-11-6-13(16)8-14(17)7-11/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine?
1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 279.36 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-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 105409391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).