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

C13H15F6NO2Se — CID 171534553

IUPAC2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc([Se]C(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H15F6NO2Se/c1-21-8-6-10(9(22-2)5-7(8)3-4-20)23-11(12(14,15)16)13(17,18)19/h5-6,11H,3-4,20H2,1-2H3
InChIKeyNFMLXVFQNXPBKW-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.45
Rot. Bonds6

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

2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534553) has the molecular formula C13H15F6NO2Se and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534553
Molecular FormulaC13H15F6NO2Se
Molecular Weight410.22 g/mol
Exact Mass411.02
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc([Se]C(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C13H15F6NO2Se/c1-21-8-6-10(9(22-2)5-7(8)3-4-20)23-11(12(14,15)16)13(17,18)19/h5-6,11H,3-4,20H2,1-2H3
InChIKeyNFMLXVFQNXPBKW-UHFFFAOYSA-N
XLogP2.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534515
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
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-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
2-(4-butylselanyl-2,5-dimethoxyphenyl)ethanamine
CID 171534567
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149410
2-[4-(2-fluoroethenyl)-2,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 174237959
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-ylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534553) is 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc([Se]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-ylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is NFMLXVFQNXPBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO2Se/c1-21-8-6-10(9(22-2)5-7(8)3-4-20)23-11(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-ylselanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 410.22 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).