4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

C9H8F6N4O3 — CID 169172722

IUPAC4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H8F6N4O3/c10-6(11)1-4(8(20)16-3-9(13,14)15)18-2-5(19(21)22)7(12)17-18/h2,4,6H,1,3H2,(H,16,20)
InChIKeyDWZLAQPBVSHMML-UHFFFAOYSA-N
MW334.18 g/mol
LogP1.81
Rot. Bonds6

About 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide

4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 169172722) has the molecular formula C9H8F6N4O3 and a molecular weight of 334.18 g/mol. Its IUPAC name is 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID169172722
Molecular FormulaC9H8F6N4O3
Molecular Weight334.18 g/mol
Exact Mass334.05
IUPAC Name4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C9H8F6N4O3/c10-6(11)1-4(8(20)16-3-9(13,14)15)18-2-5(19(21)22)7(12)17-18/h2,4,6H,1,3H2,(H,16,20)
InChIKeyDWZLAQPBVSHMML-UHFFFAOYSA-N
XLogP1.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 169172722) is 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is O=C(NCC(F)(F)F)C(CC(F)F)n1cc([N+](=O)[O-])c(F)n1.
What is the InChIKey of 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is DWZLAQPBVSHMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N4O3/c10-6(11)1-4(8(20)16-3-9(13,14)15)18-2-5(19(21)22)7(12)17-18/h2,4,6H,1,3H2,(H,16,20).
What are the key properties of 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide?
4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 334.18 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(3-fluoro-4-nitropyrazol-1-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 169172722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).