3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one

C14H18FNO2 — CID 103057811

IUPAC3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
SMILESCCN(CC1COCCC1=O)c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-2-16(13-6-4-3-5-12(13)15)9-11-10-18-8-7-14(11)17/h3-6,11H,2,7-10H2,1H3
InChIKeyVMTAEIOTSCGFJI-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.26
Rot. Bonds4

About 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one

3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one (PubChem CID 103057811) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one.

Molecular Properties

Compound Name3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
PubChem CID103057811
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one
SMILESCCN(CC1COCCC1=O)c1ccccc1F
InChIInChI=1S/C14H18FNO2/c1-2-16(13-6-4-3-5-12(13)15)9-11-10-18-8-7-14(11)17/h3-6,11H,2,7-10H2,1H3
InChIKeyVMTAEIOTSCGFJI-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

Analyze 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
CID 79315604
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[(2,3-difluorophenyl)methyl]oxan-4-one
CID 106468736
3-benzyloxan-4-one
CID 58654175
N-ethyl-2-fluoro-N-[(2-methylpiperidin-4-yl)methyl]aniline
CID 106741025
3-[[cycloheptyl(methyl)amino]methyl]oxan-4-one
CID 103057733
N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
3-[[ethyl(2-methylbutyl)amino]methyl]oxan-4-one
CID 103058086
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[(N-ethyl-2-fluoroanilino)methyl]oxolan-3-amine
CID 64892420

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one?
The IUPAC name of 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one (CID 103057811) is 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one.
What is the SMILES notation for 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one?
The canonical SMILES for 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one is CCN(CC1COCCC1=O)c1ccccc1F.
What is the InChIKey of 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one?
The InChIKey is VMTAEIOTSCGFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-2-16(13-6-4-3-5-12(13)15)9-11-10-18-8-7-14(11)17/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one?
3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one 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 3-[(N-ethyl-2-fluoroanilino)methyl]oxan-4-one is sourced from PubChem (CID 103057811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).