(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane

C19H26F3NO3 — CID 53303876

IUPAC(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
SMILESCCCCCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@@H]1CN(O)C2
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-9-25-17-10-15(19(20,21)22)7-8-16(17)26-18-13-5-6-14(18)12-23(24)11-13/h7-8,10,13-14,18,24H,2-6,9,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyBMLZUSJVVXGDIQ-ZIAGYGMSSA-N
MW373.42 g/mol
LogP4.75
Rot. Bonds7

About (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane

(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane (PubChem CID 53303876) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
PubChem CID53303876
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
SMILESCCCCCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@@H]1CN(O)C2
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-9-25-17-10-15(19(20,21)22)7-8-16(17)26-18-13-5-6-14(18)12-23(24)11-13/h7-8,10,13-14,18,24H,2-6,9,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyBMLZUSJVVXGDIQ-ZIAGYGMSSA-N
XLogP4.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
CID 150144384
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
(3S,4R)-1-benzyl-3-methyl-4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidine
CID 67135728
bis((1S,5R)-3-benzyl-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonane);2-fluoro-5-(trifluoromethyl)phenol
CID 162095858
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 162103877
8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 87368781
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane (CID 53303876) is (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane is CCCCCOc1cc(C(F)(F)F)ccc1OC1[C@@H]2CC[C@@H]1CN(O)C2.
What is the InChIKey of (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
The InChIKey is BMLZUSJVVXGDIQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-3-4-9-25-17-10-15(19(20,21)22)7-8-16(17)26-18-13-5-6-14(18)12-23(24)11-13/h7-8,10,13-14,18,24H,2-6,9,11-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane?
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane has a molecular weight of 373.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 53303876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).