methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C15H16F3NO2 — CID 71186497

IUPACmethyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1C2CC2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-21-14(20)13-12-6-10(12)8-19(13)7-9-2-4-11(5-3-9)15(16,17)18/h2-5,10,12-13H,6-8H2,1H3
InChIKeyMBEGNXYETVZGTB-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.70
Rot. Bonds3

About methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 71186497) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID71186497
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Namemethyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1C2CC2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO2/c1-21-14(20)13-12-6-10(12)8-19(13)7-9-2-4-11(5-3-9)15(16,17)18/h2-5,10,12-13H,6-8H2,1H3
InChIKeyMBEGNXYETVZGTB-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 71186497) is methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)C1C2CC2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is MBEGNXYETVZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-21-14(20)13-12-6-10(12)8-19(13)7-9-2-4-11(5-3-9)15(16,17)18/h2-5,10,12-13H,6-8H2,1H3.
What are the key properties of methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 71186497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).