3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H7F8NO3 — CID 139567541

IUPAC3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESO=C(OCC=C(F)F)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H7F8NO3/c10-5(11)1-2-21-7(20)6(19)18(3-8(12,13)14)4-9(15,16)17/h1H,2-4H2
InChIKeyAPVCLLRBYOZIPU-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.26
Rot. Bonds4

About 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567541) has the molecular formula C9H7F8NO3 and a molecular weight of 329.14 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567541
Molecular FormulaC9H7F8NO3
Molecular Weight329.14 g/mol
Exact Mass329.03
IUPAC Name3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESO=C(OCC=C(F)F)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H7F8NO3/c10-5(11)1-2-21-7(20)6(19)18(3-8(12,13)14)4-9(15,16)17/h1H,2-4H2
InChIKeyAPVCLLRBYOZIPU-UHFFFAOYSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567541) is 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is O=C(OCC=C(F)F)C(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is APVCLLRBYOZIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F8NO3/c10-5(11)1-2-21-7(20)6(19)18(3-8(12,13)14)4-9(15,16)17/h1H,2-4H2.
What are the key properties of 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 329.14 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).