4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide

C8H11F5N2O — CID 21042772

IUPAC4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC1(C)C(C(=O)NC(F)(F)F)NCC1(F)F
InChIInChI=1S/C8H11F5N2O/c1-6(2)4(14-3-7(6,9)10)5(16)15-8(11,12)13/h4,14H,3H2,1-2H3,(H,15,16)
InChIKeyQGISMVHGKHDPNM-UHFFFAOYSA-N
MW246.18 g/mol
LogP1.26
Rot. Bonds1

About 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide

4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 21042772) has the molecular formula C8H11F5N2O and a molecular weight of 246.18 g/mol. Its IUPAC name is 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID21042772
Molecular FormulaC8H11F5N2O
Molecular Weight246.18 g/mol
Exact Mass246.08
IUPAC Name4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC1(C)C(C(=O)NC(F)(F)F)NCC1(F)F
InChIInChI=1S/C8H11F5N2O/c1-6(2)4(14-3-7(6,9)10)5(16)15-8(11,12)13/h4,14H,3H2,1-2H3,(H,15,16)
InChIKeyQGISMVHGKHDPNM-UHFFFAOYSA-N
XLogP1.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 21042772) is 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide is CC1(C)C(C(=O)NC(F)(F)F)NCC1(F)F.
What is the InChIKey of 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is QGISMVHGKHDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5N2O/c1-6(2)4(14-3-7(6,9)10)5(16)15-8(11,12)13/h4,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 246.18 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3,3-dimethyl-N-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).