N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C14H22FNO2S2 — CID 63805350

IUPACN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C14H22FNO2S2/c1-14(2,3)16-10-11-9-12(15)5-6-13(11)19-7-8-20(4,17)18/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyXRVGPZYZHCJLRB-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.85
Rot. Bonds6

About N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63805350) has the molecular formula C14H22FNO2S2 and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63805350
Molecular FormulaC14H22FNO2S2
Molecular Weight319.47 g/mol
Exact Mass319.11
IUPAC NameN-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C14H22FNO2S2/c1-14(2,3)16-10-11-9-12(15)5-6-13(11)19-7-8-20(4,17)18/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyXRVGPZYZHCJLRB-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
2-methyl-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63805699
N-ethyl-1-[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]ethanamine
CID 63659572
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
3-[2-[(tert-butylamino)methyl]-4-fluorophenyl]sulfanylbutan-2-ol
CID 107772146
N-[(5-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 114062029
N-[[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 115383921
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804
N-[[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63806030
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 63807726
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551384

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 63805350) is N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(F)ccc1SCCS(C)(=O)=O.
What is the InChIKey of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XRVGPZYZHCJLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S2/c1-14(2,3)16-10-11-9-12(15)5-6-13(11)19-7-8-20(4,17)18/h5-6,9,16H,7-8,10H2,1-4H3.
What are the key properties of N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 319.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63805350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).