(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane

C15H18F3NO2 — CID 24803180

IUPAC(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H18F3NO2/c1-20-10-13-8-14(13,6-7-19-9-13)11-2-4-12(5-3-11)21-15(16,17)18/h2-5,19H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyCREVKPZAPMYUJW-ZIAGYGMSSA-N
MW301.31 g/mol
LogP2.85
Rot. Bonds4

About (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane

(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 24803180) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane
PubChem CID24803180
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C15H18F3NO2/c1-20-10-13-8-14(13,6-7-19-9-13)11-2-4-12(5-3-11)21-15(16,17)18/h2-5,19H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyCREVKPZAPMYUJW-ZIAGYGMSSA-N
XLogP2.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane (CID 24803180) is (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane is COC[C@@]12CNCC[C@]1(c1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is CREVKPZAPMYUJW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-20-10-13-8-14(13,6-7-19-9-13)11-2-4-12(5-3-11)21-15(16,17)18/h2-5,19H,6-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane?
(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 301.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).