ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

C9H16F3NO — CID 156736470

IUPACethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
SMILESCC.CN1CC(C=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO.C2H6/c1-11-2-5(4-12)6(3-11)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyJCULYUBGQKYXLH-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.95
Rot. Bonds1

About ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde

ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (PubChem CID 156736470) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Nameethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
PubChem CID156736470
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Nameethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
SMILESCC.CN1CC(C=O)C(C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO.C2H6/c1-11-2-5(4-12)6(3-11)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyJCULYUBGQKYXLH-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?
The IUPAC name of ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde (CID 156736470) is ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde.
What is the SMILES notation for ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?
The canonical SMILES for ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is CC.CN1CC(C=O)C(C(F)(F)F)C1.
What is the InChIKey of ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?
The InChIKey is JCULYUBGQKYXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO.C2H6/c1-11-2-5(4-12)6(3-11)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde?
ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde has a molecular weight of 211.23 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 156736470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).