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

C12H19F2NO2 — CID 106492539

IUPAC3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one
SMILESCC1(NCC2CC(F)(F)C(=O)O2)CCCCC1
InChIInChI=1S/C12H19F2NO2/c1-11(5-3-2-4-6-11)15-8-9-7-12(13,14)10(16)17-9/h9,15H,2-8H2,1H3
InChIKeyXYDWGHKDUIHJHL-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.25
Rot. Bonds3

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

3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one (PubChem CID 106492539) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one
PubChem CID106492539
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one
SMILESCC1(NCC2CC(F)(F)C(=O)O2)CCCCC1
InChIInChI=1S/C12H19F2NO2/c1-11(5-3-2-4-6-11)15-8-9-7-12(13,14)10(16)17-9/h9,15H,2-8H2,1H3
InChIKeyXYDWGHKDUIHJHL-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylate
CID 69913285
Methyl 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64756100
Methyl 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64758434
3,3-Difluoro-5-[[(1-methylcyclohexyl)methylamino]methyl]oxolan-2-one
CID 105653540
5-[[(1-Ethylcyclopropyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105694717
3,3-Difluoro-5-[[(2-methyloxan-4-yl)amino]methyl]oxolan-2-one
CID 105752498
3,3-Difluoro-5-[[(1-methylcyclobutyl)methylamino]methyl]oxolan-2-one
CID 105753071
5-[[(1-Ethylcyclobutyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105753674
3,3-Difluoro-5-[[(2-propylcyclopropyl)amino]methyl]oxolan-2-one
CID 105775618
5-[(2-Cyclopropylpropan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
CID 105776313
3,3-Difluoro-5-[[(3-methyloxan-3-yl)amino]methyl]oxolan-2-one
CID 105796524
5-[[(1-Ethoxy-3-methylbutan-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 105807258

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one (CID 106492539) is 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one is CC1(NCC2CC(F)(F)C(=O)O2)CCCCC1.
What is the InChIKey of 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one?
The InChIKey is XYDWGHKDUIHJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-11(5-3-2-4-6-11)15-8-9-7-12(13,14)10(16)17-9/h9,15H,2-8H2,1H3.
What are the key properties of 3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(1-methylcyclohexyl)amino]methyl]oxolan-2-one has a molecular weight of 247.28 g/mol, XLogP of 2.25, 3 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-methylcyclohexyl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 106492539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).