1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C22H22F3N — CID 46240939

IUPAC1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c([C@H](NC([2H])([2H])CC([2H])([2H])c3cccc(C(F)(F)F)c3)C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1/i1D3,2D,3D,5D,8D2,9D,10D,12D,13D,14D2
InChIKeyVDHAWDNDOKGFTD-KYPLRAAASA-N
MW371.50 g/mol
LogP6.14
Rot. Bonds7

About 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 46240939) has the molecular formula C22H22F3N and a molecular weight of 371.50 g/mol. Its IUPAC name is 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID46240939
Molecular FormulaC22H22F3N
Molecular Weight371.50 g/mol
Exact Mass371.26
IUPAC Name1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c([2H])c2c([C@H](NC([2H])([2H])CC([2H])([2H])c3cccc(C(F)(F)F)c3)C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1/i1D3,2D,3D,5D,8D2,9D,10D,12D,13D,14D2
InChIKeyVDHAWDNDOKGFTD-KYPLRAAASA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine with MolForge

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Related Compounds

1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 89059274
1,1,3,3-tetradeuterio-N-[(1R)-1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 161266709
1,1,3,3-tetradeuterio-N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 89059254
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
1,1,2,2,3,3-hexadeuterio-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 58227076
N-[[3-(trifluoromethyl)phenyl]methyl]hexan-3-amine
CID 62119825
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 46241260
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
N-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55083297

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 46240939) is 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is [2H]c1c([2H])c([2H])c2c([C@H](NC([2H])([2H])CC([2H])([2H])c3cccc(C(F)(F)F)c3)C([2H])([2H])[2H])c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VDHAWDNDOKGFTD-KYPLRAAASA-N. The full InChI is InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1/i1D3,2D,3D,5D,8D2,9D,10D,12D,13D,14D2.
What are the key properties of 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 371.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetradeuterio-N-[(1R)-2,2,2-trideuterio-1-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 46240939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).