2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane

C19H18F4N2 — CID 162379901

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
SMILESFc1cc(C(F)(F)F)ccc1N1CC2(CC(Cc3cccnc3)C2)C1
InChIInChI=1S/C19H18F4N2/c20-16-7-15(19(21,22)23)3-4-17(16)25-11-18(12-25)8-14(9-18)6-13-2-1-5-24-10-13/h1-5,7,10,14H,6,8-9,11-12H2
InChIKeyPYCWTUJCVOHTLJ-UHFFFAOYSA-N
MW350.36 g/mol
LogP4.70
Rot. Bonds3

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane

2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane (PubChem CID 162379901) has the molecular formula C19H18F4N2 and a molecular weight of 350.36 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
PubChem CID162379901
Molecular FormulaC19H18F4N2
Molecular Weight350.36 g/mol
Exact Mass350.14
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
SMILESFc1cc(C(F)(F)F)ccc1N1CC2(CC(Cc3cccnc3)C2)C1
InChIInChI=1S/C19H18F4N2/c20-16-7-15(19(21,22)23)3-4-17(16)25-11-18(12-25)8-14(9-18)6-13-2-1-5-24-10-13/h1-5,7,10,14H,6,8-9,11-12H2
InChIKeyPYCWTUJCVOHTLJ-UHFFFAOYSA-N
XLogP4.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane (CID 162379901) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane is Fc1cc(C(F)(F)F)ccc1N1CC2(CC(Cc3cccnc3)C2)C1.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The InChIKey is PYCWTUJCVOHTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2/c20-16-7-15(19(21,22)23)3-4-17(16)25-11-18(12-25)8-14(9-18)6-13-2-1-5-24-10-13/h1-5,7,10,14H,6,8-9,11-12H2.
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane has a molecular weight of 350.36 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 162379901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).