3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol

C12H21F2NO2 — CID 113463343

IUPAC3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol
SMILESCC1(C)C(NCC(F)(F)CO)C2CCCOC21
InChIInChI=1S/C12H21F2NO2/c1-11(2)9(15-6-12(13,14)7-16)8-4-3-5-17-10(8)11/h8-10,15-16H,3-7H2,1-2H3
InChIKeyHGMYOMQTYVGFFZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.41
Rot. Bonds4

About 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol

3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 113463343) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID113463343
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol
SMILESCC1(C)C(NCC(F)(F)CO)C2CCCOC21
InChIInChI=1S/C12H21F2NO2/c1-11(2)9(15-6-12(13,14)7-16)8-4-3-5-17-10(8)11/h8-10,15-16H,3-7H2,1-2H3
InChIKeyHGMYOMQTYVGFFZ-UHFFFAOYSA-N
XLogP1.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol (CID 113463343) is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol is CC1(C)C(NCC(F)(F)CO)C2CCCOC21.
What is the InChIKey of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is HGMYOMQTYVGFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-11(2)9(15-6-12(13,14)7-16)8-4-3-5-17-10(8)11/h8-10,15-16H,3-7H2,1-2H3.
What are the key properties of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol?
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 249.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113463343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).