4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde

C14H18FNO2 — CID 62391272

IUPAC4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde
SMILESCN(CC1(C=O)CCOCC1)c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-16(13-5-3-2-4-12(13)15)10-14(11-17)6-8-18-9-7-14/h2-5,11H,6-10H2,1H3
InChIKeyYQYULTFHZPPGBZ-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.26
Rot. Bonds4

About 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde

4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde (PubChem CID 62391272) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde
PubChem CID62391272
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde
SMILESCN(CC1(C=O)CCOCC1)c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-16(13-5-3-2-4-12(13)15)10-14(11-17)6-8-18-9-7-14/h2-5,11H,6-10H2,1H3
InChIKeyYQYULTFHZPPGBZ-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde (CID 62391272) is 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde is CN(CC1(C=O)CCOCC1)c1ccccc1F.
What is the InChIKey of 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde?
The InChIKey is YQYULTFHZPPGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-16(13-5-3-2-4-12(13)15)10-14(11-17)6-8-18-9-7-14/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde?
4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde has a molecular weight of 251.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-N-methylanilino)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 62391272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).