2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine

C22H22F3N — CID 46241663

IUPAC2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c(CC([2H])([2H])CN[C@@]([2H])(C)c2cccc3ccccc23)c([2H])c(C(F)(F)F)c1[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-/m0/s1/i4D,6D2,7D,11D,15D,16D
InChIKeyVDHAWDNDOKGFTD-SCPIHDRVSA-N
MW364.46 g/mol
LogP6.14
Rot. Bonds6

About 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine

2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 46241663) has the molecular formula C22H22F3N and a molecular weight of 364.46 g/mol. Its IUPAC name is 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID46241663
Molecular FormulaC22H22F3N
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC Name2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c(CC([2H])([2H])CN[C@@]([2H])(C)c2cccc3ccccc23)c([2H])c(C(F)(F)F)c1[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-/m0/s1/i4D,6D2,7D,11D,15D,16D
InChIKeyVDHAWDNDOKGFTD-SCPIHDRVSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
CID 46241260
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
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
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
N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-imine
CID 58915478
3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50993016
2-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]propan-2-amine
CID 70834368
1-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
N-[(4-methylphenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516678
3-[3-(fluoromethyl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 71020754
N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178671

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine (CID 46241663) is 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine is [2H]c1c([2H])c(CC([2H])([2H])CN[C@@]([2H])(C)c2cccc3ccccc23)c([2H])c(C(F)(F)F)c1[2H].
What is the InChIKey of 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VDHAWDNDOKGFTD-SCPIHDRVSA-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-/m0/s1/i4D,6D2,7D,11D,15D,16D.
What are the key properties of 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 364.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-N-[(1S)-1-deuterio-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 46241663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).