1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine

C13H20FNS — CID 107750740

IUPAC1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C13H20FNS/c1-8(2)10(4)16-13-6-5-11(9(3)15)7-12(13)14/h5-10H,15H2,1-4H3
InChIKeyOZPRLZOPVSIDIJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.98
Rot. Bonds4

About 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine

1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine (PubChem CID 107750740) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
PubChem CID107750740
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC Name1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(SC(C)C(C)C)c(F)c1
InChIInChI=1S/C13H20FNS/c1-8(2)10(4)16-13-6-5-11(9(3)15)7-12(13)14/h5-10H,15H2,1-4H3
InChIKeyOZPRLZOPVSIDIJ-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol
CID 107770830
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 55119530
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
1-[3-(difluoromethyl)-4-fluorophenyl]ethanamine
CID 55271873
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine (CID 107750740) is 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccc(SC(C)C(C)C)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine?
The InChIKey is OZPRLZOPVSIDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-8(2)10(4)16-13-6-5-11(9(3)15)7-12(13)14/h5-10H,15H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine?
1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine has a molecular weight of 241.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107750740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).