(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium

C12H12F2NO2+ — CID 58852263

IUPAC(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium
SMILESC#[N+]C(Cc1ccccc1)(C(=O)OC)C(F)F
InChIInChI=1S/C12H12F2NO2/c1-15-12(10(13)14,11(16)17-2)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2,2H3/q+1
InChIKeyDRHWSJAABOBTCJ-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.37
Rot. Bonds4

About (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium

(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium (PubChem CID 58852263) has the molecular formula C12H12F2NO2+ and a molecular weight of 240.23 g/mol. Its IUPAC name is (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium.

Molecular Properties

Compound Name(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium
PubChem CID58852263
Molecular FormulaC12H12F2NO2+
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium
SMILESC#[N+]C(Cc1ccccc1)(C(=O)OC)C(F)F
InChIInChI=1S/C12H12F2NO2/c1-15-12(10(13)14,11(16)17-2)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2,2H3/q+1
InChIKeyDRHWSJAABOBTCJ-UHFFFAOYSA-N
XLogP2.37
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium?
The IUPAC name of (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium (CID 58852263) is (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium.
What is the SMILES notation for (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium?
The canonical SMILES for (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium is C#[N+]C(Cc1ccccc1)(C(=O)OC)C(F)F.
What is the InChIKey of (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium?
The InChIKey is DRHWSJAABOBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2NO2/c1-15-12(10(13)14,11(16)17-2)8-9-6-4-3-5-7-9/h1,3-7,10H,8H2,2H3/q+1.
What are the key properties of (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium?
(2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium has a molecular weight of 240.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,1-difluoro-3-methoxy-3-oxopropan-2-yl)-methylidyneazanium is sourced from PubChem (CID 58852263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).