2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine

C13H15F6NO3S — CID 171534504

IUPAC2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(S(=O)C(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H15F6NO3S/c1-22-8-6-10(9(23-2)5-7(8)3-4-20)24(21)11(12(14,15)16)13(17,18)19/h5-6,11H,3-4,20H2,1-2H3
InChIKeyBENNKWIVVJZBLS-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534504) has the molecular formula C13H15F6NO3S and a molecular weight of 379.32 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534504
Molecular FormulaC13H15F6NO3S
Molecular Weight379.32 g/mol
Exact Mass379.07
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(S(=O)C(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H15F6NO3S/c1-22-8-6-10(9(23-2)5-7(8)3-4-20)24(21)11(12(14,15)16)13(17,18)19/h5-6,11H,3-4,20H2,1-2H3
InChIKeyBENNKWIVVJZBLS-UHFFFAOYSA-N
XLogP2.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
CID 171534622
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
CID 171534496
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-[2,5-dimethoxy-4-(1,1,3-trifluoropropylsulfonyl)phenyl]ethanamine
CID 171534516
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
1-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]-2-methylpropan-1-one
CID 171534658
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534504) is 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(S(=O)C(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is BENNKWIVVJZBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO3S/c1-22-8-6-10(9(23-2)5-7(8)3-4-20)24(21)11(12(14,15)16)13(17,18)19/h5-6,11H,3-4,20H2,1-2H3.
What are the key properties of 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 379.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).