(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane

C19H19F2N — CID 121314970

IUPAC(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane
SMILESFc1ccc([C@@H]2C[C@]23CCN(Cc2ccccc2)C3)c(F)c1
InChIInChI=1S/C19H19F2N/c20-15-6-7-16(18(21)10-15)17-11-19(17)8-9-22(13-19)12-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13H2/t17-,19-/m0/s1
InChIKeyUJBAQGGLYZPCMI-HKUYNNGSSA-N
MW299.36 g/mol
LogP4.34
Rot. Bonds3

About (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane

(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane (PubChem CID 121314970) has the molecular formula C19H19F2N and a molecular weight of 299.36 g/mol. Its IUPAC name is (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane
PubChem CID121314970
Molecular FormulaC19H19F2N
Molecular Weight299.36 g/mol
Exact Mass299.15
IUPAC Name(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane
SMILESFc1ccc([C@@H]2C[C@]23CCN(Cc2ccccc2)C3)c(F)c1
InChIInChI=1S/C19H19F2N/c20-15-6-7-16(18(21)10-15)17-11-19(17)8-9-22(13-19)12-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13H2/t17-,19-/m0/s1
InChIKeyUJBAQGGLYZPCMI-HKUYNNGSSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane?
The IUPAC name of (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane (CID 121314970) is (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane.
What is the SMILES notation for (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane?
The canonical SMILES for (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane is Fc1ccc([C@@H]2C[C@]23CCN(Cc2ccccc2)C3)c(F)c1.
What is the InChIKey of (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane?
The InChIKey is UJBAQGGLYZPCMI-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19F2N/c20-15-6-7-16(18(21)10-15)17-11-19(17)8-9-22(13-19)12-14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-13H2/t17-,19-/m0/s1.
What are the key properties of (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane?
(2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane has a molecular weight of 299.36 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-benzyl-2-(2,4-difluorophenyl)-5-azaspiro[2.4]heptane is sourced from PubChem (CID 121314970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).