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

C22H22F3N — CID 46241260

IUPACN-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c(CCCN[C@H](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-/m1/s1/i4D,7D,11D,15D
InChIKeyVDHAWDNDOKGFTD-CLKNOPFHSA-N
MW361.44 g/mol
LogP6.14
Rot. Bonds6

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

N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 46241260) has the molecular formula C22H22F3N and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID46241260
Molecular FormulaC22H22F3N
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC NameN-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine
SMILES[2H]c1c([2H])c(CCCN[C@H](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-/m1/s1/i4D,7D,11D,15D
InChIKeyVDHAWDNDOKGFTD-CLKNOPFHSA-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 ≤ 500361.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
3-[3-(fluoromethyl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 71020754
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
3-chloro-N-(1-naphthalen-1-ylethyl)propan-1-amine
CID 175208166
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573
3-(2-chlorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 54480749
N-[(4-methylphenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516678
3-(3,3-difluoro-1,2-dihydroinden-5-yl)-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine;molecular hydrogen
CID 166475844
1-naphthalen-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106427136
3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50993016

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine (CID 46241260) is N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine is [2H]c1c([2H])c(CCCN[C@H](C)c2cccc3ccccc23)c([2H])c(C(F)(F)F)c1[2H].
What is the InChIKey of N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is VDHAWDNDOKGFTD-CLKNOPFHSA-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/i4D,7D,11D,15D.
What are the key properties of N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine?
N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 361.44 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 N-[(1R)-1-naphthalen-1-ylethyl]-3-[2,3,4,6-tetradeuterio-5-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 46241260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).