2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile

C14H13F2NO4 — CID 62803836

IUPAC2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1COCCO1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2NO4/c15-14(16)21-10-3-1-9(2-4-10)11(7-17)13(18)12-8-19-5-6-20-12/h1-4,11-12,14H,5-6,8H2
InChIKeyHDHCZQDGAXKWHW-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.88
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile

2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile (PubChem CID 62803836) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
PubChem CID62803836
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1COCCO1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2NO4/c15-14(16)21-10-3-1-9(2-4-10)11(7-17)13(18)12-8-19-5-6-20-12/h1-4,11-12,14H,5-6,8H2
InChIKeyHDHCZQDGAXKWHW-UHFFFAOYSA-N
XLogP1.88
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile (CID 62803836) is 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile is N#CC(C(=O)C1COCCO1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
The InChIKey is HDHCZQDGAXKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c15-14(16)21-10-3-1-9(2-4-10)11(7-17)13(18)12-8-19-5-6-20-12/h1-4,11-12,14H,5-6,8H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile?
2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile has a molecular weight of 297.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-3-(1,4-dioxan-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 62803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).