4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one

C16H22FNO2 — CID 79934378

IUPAC4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCN(CC1C(=O)C(C)(C)OC1(C)C)c1ccccc1F
InChIInChI=1S/C16H22FNO2/c1-15(2)11(14(19)16(3,4)20-15)10-18(5)13-9-7-6-8-12(13)17/h6-9,11H,10H2,1-5H3
InChIKeyADXOQPRFTQPITQ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.03
Rot. Bonds3

About 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one

4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79934378) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79934378
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCN(CC1C(=O)C(C)(C)OC1(C)C)c1ccccc1F
InChIInChI=1S/C16H22FNO2/c1-15(2)11(14(19)16(3,4)20-15)10-18(5)13-9-7-6-8-12(13)17/h6-9,11H,10H2,1-5H3
InChIKeyADXOQPRFTQPITQ-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one (CID 79934378) is 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one is CN(CC1C(=O)C(C)(C)OC1(C)C)c1ccccc1F.
What is the InChIKey of 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is ADXOQPRFTQPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-15(2)11(14(19)16(3,4)20-15)10-18(5)13-9-7-6-8-12(13)17/h6-9,11H,10H2,1-5H3.
What are the key properties of 4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one?
4-[(2-fluoro-N-methylanilino)methyl]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 279.35 g/mol, XLogP of 3.03, 3 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]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79934378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).