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

C14H17F2NO2 — CID 106492499

IUPAC3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
SMILESCc1ccccc1C(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C14H17F2NO2/c1-9-5-3-4-6-12(9)10(2)17-8-11-7-14(15,16)13(18)19-11/h3-6,10-11,17H,7-8H2,1-2H3
InChIKeyLOVWCFPNZVRCIB-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.60
Rot. Bonds4

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

3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one (PubChem CID 106492499) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
PubChem CID106492499
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
SMILESCc1ccccc1C(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C14H17F2NO2/c1-9-5-3-4-6-12(9)10(2)17-8-11-7-14(15,16)13(18)19-11/h3-6,10-11,17H,7-8H2,1-2H3
InChIKeyLOVWCFPNZVRCIB-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-difluoro-5-[(1-phenylpropylamino)methyl]oxolan-2-one
CID 106492564
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492478
3,3-difluoro-5-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]oxolan-2-one
CID 106492452
5-[(1-cyclopentylethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492650
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492953
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,3-difluorooxolan-2-one
CID 106492486
1-(2-methylphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54940082
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364235
5-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]pyrrolidin-2-one
CID 107529754
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one (CID 106492499) is 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one is Cc1ccccc1C(C)NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one?
The InChIKey is LOVWCFPNZVRCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-5-3-4-6-12(9)10(2)17-8-11-7-14(15,16)13(18)19-11/h3-6,10-11,17H,7-8H2,1-2H3.
What are the key properties of 3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one?
3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one has a molecular weight of 269.29 g/mol, XLogP of 2.60, 4 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-(2-methylphenyl)ethylamino]methyl]oxolan-2-one is sourced from PubChem (CID 106492499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).