3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one

C14H17F2NO2 — CID 106492564

IUPAC3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one
SMILESCCC(NCC1CC(F)(F)C(=O)O1)c1ccccc1
InChIInChI=1S/C14H17F2NO2/c1-2-12(10-6-4-3-5-7-10)17-9-11-8-14(15,16)13(18)19-11/h3-7,11-12,17H,2,8-9H2,1H3
InChIKeyJSUPMFHQPNKCAC-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.68
Rot. Bonds5

About 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one

3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one (PubChem CID 106492564) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one
PubChem CID106492564
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one
SMILESCCC(NCC1CC(F)(F)C(=O)O1)c1ccccc1
InChIInChI=1S/C14H17F2NO2/c1-2-12(10-6-4-3-5-7-10)17-9-11-8-14(15,16)13(18)19-11/h3-7,11-12,17H,2,8-9H2,1H3
InChIKeyJSUPMFHQPNKCAC-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492478
5-[(1-cyclopentylethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492650
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492953
3,3-difluoro-5-[[3-(N-methylanilino)propylamino]methyl]oxolan-2-one
CID 106492260
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,3-difluorooxolan-2-one
CID 106492486
3,3-difluoro-5-[[2-(methoxymethyl)anilino]methyl]oxolan-2-one
CID 106492495
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
(1S)-N-[[(2S)-4-methylmorpholin-2-yl]methyl]-1-phenylpropan-1-amine
CID 95291809
3,3-difluoro-5-[[2-(2-methoxyethyl)anilino]methyl]oxolan-2-one
CID 106492983
N-(oxolan-3-ylmethyl)-1-phenylpropan-1-amine
CID 60920561
3,3-difluoro-5-[[(2-hydroxy-3-methylbutyl)amino]methyl]oxolan-2-one
CID 106492932

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one (CID 106492564) is 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one is CCC(NCC1CC(F)(F)C(=O)O1)c1ccccc1.
What is the InChIKey of 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one?
The InChIKey is JSUPMFHQPNKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-2-12(10-6-4-3-5-7-10)17-9-11-8-14(15,16)13(18)19-11/h3-7,11-12,17H,2,8-9H2,1H3.
What are the key properties of 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one has a molecular weight of 269.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).