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

C11H12F4N4O3 — CID 169172614

IUPACN-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(NC1CC(F)(F)C1)C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12F4N4O3/c12-9(13)1-8(18-5-7(4-16-18)19(21)22)10(20)17-6-2-11(14,15)3-6/h4-6,8-9H,1-3H2,(H,17,20)
InChIKeyFSTUDJVVKRKGHH-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.90
Rot. Bonds6

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

N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 169172614) has the molecular formula C11H12F4N4O3 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID169172614
Molecular FormulaC11H12F4N4O3
Molecular Weight324.23 g/mol
Exact Mass324.08
IUPAC NameN-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide
SMILESO=C(NC1CC(F)(F)C1)C(CC(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12F4N4O3/c12-9(13)1-8(18-5-7(4-16-18)19(21)22)10(20)17-6-2-11(14,15)3-6/h4-6,8-9H,1-3H2,(H,17,20)
InChIKeyFSTUDJVVKRKGHH-UHFFFAOYSA-N
XLogP1.90
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.90
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 N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide (CID 169172614) is N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide is O=C(NC1CC(F)(F)C1)C(CC(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is FSTUDJVVKRKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N4O3/c12-9(13)1-8(18-5-7(4-16-18)19(21)22)10(20)17-6-2-11(14,15)3-6/h4-6,8-9H,1-3H2,(H,17,20).
What are the key properties of N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide?
N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 324.23 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-4,4-difluoro-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 169172614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).