3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde

C13H16FNO2 — CID 55050591

IUPAC3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde
SMILESCN(CC1(C=O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-15(12-4-2-11(14)3-5-12)8-13(9-16)6-7-17-10-13/h2-5,9H,6-8,10H2,1H3
InChIKeyTVANDMLNJDIILH-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.87
Rot. Bonds4

About 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde

3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde (PubChem CID 55050591) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde
PubChem CID55050591
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde
SMILESCN(CC1(C=O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-15(12-4-2-11(14)3-5-12)8-13(9-16)6-7-17-10-13/h2-5,9H,6-8,10H2,1H3
InChIKeyTVANDMLNJDIILH-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde (CID 55050591) is 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde is CN(CC1(C=O)CCOC1)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde?
The InChIKey is TVANDMLNJDIILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-15(12-4-2-11(14)3-5-12)8-13(9-16)6-7-17-10-13/h2-5,9H,6-8,10H2,1H3.
What are the key properties of 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde?
3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde has a molecular weight of 237.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-N-methylanilino)methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 55050591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).