4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde

C14H16F3NO2 — CID 102781909

IUPAC4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde
SMILESCC1CCN(c2ccc(C=O)cc2C(F)(F)F)C1CO
InChIInChI=1S/C14H16F3NO2/c1-9-4-5-18(13(9)8-20)12-3-2-10(7-19)6-11(12)14(15,16)17/h2-3,6-7,9,13,20H,4-5,8H2,1H3
InChIKeyNDCZOXVBBXHZSF-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.72
Rot. Bonds3

About 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde

4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 102781909) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde
PubChem CID102781909
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde
SMILESCC1CCN(c2ccc(C=O)cc2C(F)(F)F)C1CO
InChIInChI=1S/C14H16F3NO2/c1-9-4-5-18(13(9)8-20)12-3-2-10(7-19)6-11(12)14(15,16)17/h2-3,6-7,9,13,20H,4-5,8H2,1H3
InChIKeyNDCZOXVBBXHZSF-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde 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 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde (CID 102781909) is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde is CC1CCN(c2ccc(C=O)cc2C(F)(F)F)C1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is NDCZOXVBBXHZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9-4-5-18(13(9)8-20)12-3-2-10(7-19)6-11(12)14(15,16)17/h2-3,6-7,9,13,20H,4-5,8H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde?
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 287.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 102781909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).