2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal

C13H22F3NO — CID 114272073

IUPAC2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C13H22F3NO/c1-5-12(4,9-18)8-17-7-6-10(11(17,2)3)13(14,15)16/h9-10H,5-8H2,1-4H3
InChIKeyREVYMCWIDWAMIR-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.26
Rot. Bonds4

About 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal

2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal (PubChem CID 114272073) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal.

Molecular Properties

Compound Name2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
PubChem CID114272073
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCC(C(F)(F)F)C1(C)C
InChIInChI=1S/C13H22F3NO/c1-5-12(4,9-18)8-17-7-6-10(11(17,2)3)13(14,15)16/h9-10H,5-8H2,1-4H3
InChIKeyREVYMCWIDWAMIR-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.26
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 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The IUPAC name of 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal (CID 114272073) is 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal.
What is the SMILES notation for 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The canonical SMILES for 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal is CCC(C)(C=O)CN1CCC(C(F)(F)F)C1(C)C.
What is the InChIKey of 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
The InChIKey is REVYMCWIDWAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-5-12(4,9-18)8-17-7-6-10(11(17,2)3)13(14,15)16/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal?
2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal has a molecular weight of 265.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal is sourced from PubChem (CID 114272073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).