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

C12H19F2NO2 — CID 106492367

IUPAC3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one
SMILESCC1CCCC(NCC2CC(F)(F)C(=O)O2)C1
InChIInChI=1S/C12H19F2NO2/c1-8-3-2-4-9(5-8)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,2-7H2,1H3
InChIKeyVOPKEHAPEMTTRB-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.11
Rot. Bonds3

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

3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one (PubChem CID 106492367) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one
PubChem CID106492367
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one
SMILESCC1CCCC(NCC2CC(F)(F)C(=O)O2)C1
InChIInChI=1S/C12H19F2NO2/c1-8-3-2-4-9(5-8)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,2-7H2,1H3
InChIKeyVOPKEHAPEMTTRB-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one (CID 106492367) is 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one is CC1CCCC(NCC2CC(F)(F)C(=O)O2)C1.
What is the InChIKey of 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one?
The InChIKey is VOPKEHAPEMTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-8-3-2-4-9(5-8)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,2-7H2,1H3.
What are the key properties of 3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one?
3,3-difluoro-5-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one has a molecular weight of 247.28 g/mol, XLogP of 2.11, 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-[[(3-methylcyclohexyl)amino]methyl]oxolan-2-one is sourced from PubChem (CID 106492367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).