3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol

C23H27F3N2O — CID 67184561

IUPAC3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
SMILESOc1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H27F3N2O/c24-23(25,26)19-6-4-16(5-7-19)15-27-10-11-28-20-8-9-21(28)13-18(12-20)17-2-1-3-22(29)14-17/h1-7,14,18,20-21,27,29H,8-13,15H2/t18?,20-,21+
InChIKeyUNNJZNPSAHWPFP-VCSGRIEYSA-N
MW404.48 g/mol
LogP4.91
Rot. Bonds6

About 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol

3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol (PubChem CID 67184561) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
PubChem CID67184561
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol
SMILESOc1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H27F3N2O/c24-23(25,26)19-6-4-16(5-7-19)15-27-10-11-28-20-8-9-21(28)13-18(12-20)17-2-1-3-22(29)14-17/h1-7,14,18,20-21,27,29H,8-13,15H2/t18?,20-,21+
InChIKeyUNNJZNPSAHWPFP-VCSGRIEYSA-N
XLogP4.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175832184
N-benzyl-N-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67184304
3-[8-(2-amino-3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-yl]phenol
CID 67026993
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67153329
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
N-(cyclohexylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclopentanecarboxamide
CID 67183449
4-[(2,6-difluorophenyl)methyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-oxobutanoic acid
CID 67184853
N-(1-adamantylmethyl)-N-[2-[3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]acetamide
CID 67183156
[2-[benzyl-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-2-oxoethyl] acetate
CID 134151142
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115572429
3-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 69342737

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol?
The IUPAC name of 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol (CID 67184561) is 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol?
The canonical SMILES for 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol is Oc1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol?
The InChIKey is UNNJZNPSAHWPFP-VCSGRIEYSA-N. The full InChI is InChI=1S/C23H27F3N2O/c24-23(25,26)19-6-4-16(5-7-19)15-27-10-11-28-20-8-9-21(28)13-18(12-20)17-2-1-3-22(29)14-17/h1-7,14,18,20-21,27,29H,8-13,15H2/t18?,20-,21+.
What are the key properties of 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol?
3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol has a molecular weight of 404.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]phenol is sourced from PubChem (CID 67184561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).