1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde

C9H15F2NO — CID 90420463

IUPAC1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde
SMILESCC(C)(C)N1CC(F)(F)CC1C=O
InChIInChI=1S/C9H15F2NO/c1-8(2,3)12-6-9(10,11)4-7(12)5-13/h5,7H,4,6H2,1-3H3
InChIKeyMWFVSCXINAZZQJ-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.69
Rot. Bonds1

About 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde

1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde (PubChem CID 90420463) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde
PubChem CID90420463
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde
SMILESCC(C)(C)N1CC(F)(F)CC1C=O
InChIInChI=1S/C9H15F2NO/c1-8(2,3)12-6-9(10,11)4-7(12)5-13/h5,7H,4,6H2,1-3H3
InChIKeyMWFVSCXINAZZQJ-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde?
The IUPAC name of 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde (CID 90420463) is 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde is CC(C)(C)N1CC(F)(F)CC1C=O.
What is the InChIKey of 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde?
The InChIKey is MWFVSCXINAZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-8(2,3)12-6-9(10,11)4-7(12)5-13/h5,7H,4,6H2,1-3H3.
What are the key properties of 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde?
1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde has a molecular weight of 191.22 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-difluoropyrrolidine-2-carbaldehyde is sourced from PubChem (CID 90420463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).