N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C8H12F2N2O3 — CID 114383540

IUPACN-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESNCC(F)(F)CNC(=O)C1=COCCO1
InChIInChI=1S/C8H12F2N2O3/c9-8(10,4-11)5-12-7(13)6-3-14-1-2-15-6/h3H,1-2,4-5,11H2,(H,12,13)
InChIKeyFSRYFPDAJKWBRX-UHFFFAOYSA-N
MW222.19 g/mol
LogP-0.42
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 114383540) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID114383540
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESNCC(F)(F)CNC(=O)C1=COCCO1
InChIInChI=1S/C8H12F2N2O3/c9-8(10,4-11)5-12-7(13)6-3-14-1-2-15-6/h3H,1-2,4-5,11H2,(H,12,13)
InChIKeyFSRYFPDAJKWBRX-UHFFFAOYSA-N
XLogP-0.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 114383540) is N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is NCC(F)(F)CNC(=O)C1=COCCO1.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is FSRYFPDAJKWBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c9-8(10,4-11)5-12-7(13)6-3-14-1-2-15-6/h3H,1-2,4-5,11H2,(H,12,13).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 222.19 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 114383540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).