1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C22H22F3N — CID 89059274

IUPAC1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)NC([2H])(c1cccc2ccccc12)C([2H])([2H])[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/i1D3,8D2,14D2,16D
InChIKeyVDHAWDNDOKGFTD-ZARNLOHWSA-N
MW365.47 g/mol
LogP6.14
Rot. Bonds7

About 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine

1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 89059274) has the molecular formula C22H22F3N and a molecular weight of 365.47 g/mol. Its IUPAC name is 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID89059274
Molecular FormulaC22H22F3N
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)NC([2H])(c1cccc2ccccc12)C([2H])([2H])[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/i1D3,8D2,14D2,16D
InChIKeyVDHAWDNDOKGFTD-ZARNLOHWSA-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 ≤ 500365.47
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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)-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
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
N-[(1R)-1-naphthalen-1-ylethyl]-N-oxido-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 46234196
N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]propyl]thiohydroxylamine
CID 174834815
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
2-iodo-N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 24854936
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
CID 58915478
2-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]propan-2-amine
CID 70834368
benzylidene-(1-naphthalen-1-ylpropyl)-[3-[3-(trifluoromethyl)phenyl]propyl]azanium
CID 91384132

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 89059274) is 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine is [2H]C([2H])(CC([2H])([2H])c1cccc(C(F)(F)F)c1)NC([2H])(c1cccc2ccccc12)C([2H])([2H])[2H].
What is the InChIKey of 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VDHAWDNDOKGFTD-ZARNLOHWSA-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/i1D3,8D2,14D2,16D.
What are the key properties of 1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
1,1,3,3-tetradeuterio-N-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 365.47 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-(1,2,2,2-tetradeuterio-1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 89059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).