2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane

C16H20F3NO — CID 175706581

IUPAC2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane
SMILESCOc1ccc(C2CC3(CCNCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C16H20F3NO/c1-21-14-3-2-11(8-13(14)16(17,18)19)12-9-15(10-12)4-6-20-7-5-15/h2-3,8,12,20H,4-7,9-10H2,1H3
InChIKeyANPVXXDLNVJRDG-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.96
Rot. Bonds2

About 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane

2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane (PubChem CID 175706581) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane
PubChem CID175706581
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane
SMILESCOc1ccc(C2CC3(CCNCC3)C2)cc1C(F)(F)F
InChIInChI=1S/C16H20F3NO/c1-21-14-3-2-11(8-13(14)16(17,18)19)12-9-15(10-12)4-6-20-7-5-15/h2-3,8,12,20H,4-7,9-10H2,1H3
InChIKeyANPVXXDLNVJRDG-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane (CID 175706581) is 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane is COc1ccc(C2CC3(CCNCC3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane?
The InChIKey is ANPVXXDLNVJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-21-14-3-2-11(8-13(14)16(17,18)19)12-9-15(10-12)4-6-20-7-5-15/h2-3,8,12,20H,4-7,9-10H2,1H3.
What are the key properties of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane?
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane has a molecular weight of 299.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 175706581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).