3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol

C9H17F2NO2 — CID 106100146

IUPAC3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol
SMILESCC(NCC1(O)CCOC1C)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-6(8(10)11)12-5-9(13)3-4-14-7(9)2/h6-8,12-13H,3-5H2,1-2H3
InChIKeyBFBMLULUPGNCRB-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.77
Rot. Bonds4

About 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol

3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol (PubChem CID 106100146) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol
PubChem CID106100146
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol
SMILESCC(NCC1(O)CCOC1C)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-6(8(10)11)12-5-9(13)3-4-14-7(9)2/h6-8,12-13H,3-5H2,1-2H3
InChIKeyBFBMLULUPGNCRB-UHFFFAOYSA-N
XLogP0.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol (CID 106100146) is 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol is CC(NCC1(O)CCOC1C)C(F)F.
What is the InChIKey of 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol?
The InChIKey is BFBMLULUPGNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-6(8(10)11)12-5-9(13)3-4-14-7(9)2/h6-8,12-13H,3-5H2,1-2H3.
What are the key properties of 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol?
3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol has a molecular weight of 209.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoropropan-2-ylamino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106100146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).