3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde

C13H14F3NO — CID 91139829

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)12-3-1-10(2-4-12)7-11-5-6-17(8-11)9-18/h1-4,9,11H,5-8H2
InChIKeyCHHPQKMCABSKLW-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.73
Rot. Bonds3

About 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde

3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde (PubChem CID 91139829) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde
PubChem CID91139829
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)12-3-1-10(2-4-12)7-11-5-6-17(8-11)9-18/h1-4,9,11H,5-8H2
InChIKeyCHHPQKMCABSKLW-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde (CID 91139829) is 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde is O=CN1CCC(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde?
The InChIKey is CHHPQKMCABSKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)12-3-1-10(2-4-12)7-11-5-6-17(8-11)9-18/h1-4,9,11H,5-8H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde?
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde has a molecular weight of 257.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 91139829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).