3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde

C14H18FNO2 — CID 55051166

IUPAC3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde
SMILESCCN(CC1(C=O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-2-16(13-5-3-12(15)4-6-13)9-14(10-17)7-8-18-11-14/h3-6,10H,2,7-9,11H2,1H3
InChIKeyOCQNDQQFNWXJDR-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.26
Rot. Bonds5

About 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde

3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde (PubChem CID 55051166) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde
PubChem CID55051166
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde
SMILESCCN(CC1(C=O)CCOC1)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-2-16(13-5-3-12(15)4-6-13)9-14(10-17)7-8-18-11-14/h3-6,10H,2,7-9,11H2,1H3
InChIKeyOCQNDQQFNWXJDR-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.26
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-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde (CID 55051166) is 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde is CCN(CC1(C=O)CCOC1)c1ccc(F)cc1.
What is the InChIKey of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde?
The InChIKey is OCQNDQQFNWXJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-16(13-5-3-12(15)4-6-13)9-14(10-17)7-8-18-11-14/h3-6,10H,2,7-9,11H2,1H3.
What are the key properties of 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde?
3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde has a molecular weight of 251.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-4-fluoroanilino)methyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 55051166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).