1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C17H18F3NO — CID 58297931

IUPAC1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(CC([2H])([2H])NC([2H])([2H])[2H])Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/i1D3,2D,3D,4D,5D,6D,12D2,16D
InChIKeyRTHCYVBBDHJXIQ-SEQKJMPISA-N
MW320.40 g/mol
LogP4.43
Rot. Bonds7

About 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 58297931) has the molecular formula C17H18F3NO and a molecular weight of 320.40 g/mol. Its IUPAC name is 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID58297931
Molecular FormulaC17H18F3NO
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(CC([2H])([2H])NC([2H])([2H])[2H])Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H]
InChIInChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/i1D3,2D,3D,4D,5D,6D,12D2,16D
InChIKeyRTHCYVBBDHJXIQ-SEQKJMPISA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 58297782
3-deuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2-tetradeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164791
2,2-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2,3-pentadeuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2,3-trideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164792
1,1,2,2,3-pentadeuterio-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)propan-1-amine
CID 58297914
(3R)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 57369117
3-deuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1-dideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;2,2-dideuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;1,1,2,2-tetradeuterio-3-phenyl-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 162164790
(3R)-N-methyl-3-[4-(trifluoromethyl)phenoxy]hexan-1-amine
CID 69455400
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
N-[3-methoxy-2-[4-(trifluoromethyl)phenoxy]propyl]-2-methylpropan-2-amine
CID 103227736
3-cyclopropyl-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 12774539

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 58297931) is 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is [2H]c1c([2H])c([2H])c(C([2H])(CC([2H])([2H])NC([2H])([2H])[2H])Oc2ccc(C(F)(F)F)cc2)c([2H])c1[2H].
What is the InChIKey of 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is RTHCYVBBDHJXIQ-SEQKJMPISA-N. The full InChI is InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/i1D3,2D,3D,4D,5D,6D,12D2,16D.
What are the key properties of 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?
1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 320.40 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-N-(trideuteriomethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 58297931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).