3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile

C9H13F2NO — CID 164847449

IUPAC3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile
SMILESCC(C)OCC1(C#N)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-7(2)13-6-8(5-12)3-9(10,11)4-8/h7H,3-4,6H2,1-2H3
InChIKeyLFLNDTPIAZHLCA-UHFFFAOYSA-N
MW189.20 g/mol
LogP2.35
Rot. Bonds3

About 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile

3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile (PubChem CID 164847449) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile
PubChem CID164847449
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile
SMILESCC(C)OCC1(C#N)CC(F)(F)C1
InChIInChI=1S/C9H13F2NO/c1-7(2)13-6-8(5-12)3-9(10,11)4-8/h7H,3-4,6H2,1-2H3
InChIKeyLFLNDTPIAZHLCA-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile (CID 164847449) is 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile is CC(C)OCC1(C#N)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile?
The InChIKey is LFLNDTPIAZHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-7(2)13-6-8(5-12)3-9(10,11)4-8/h7H,3-4,6H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile?
3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile has a molecular weight of 189.20 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(propan-2-yloxymethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 164847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).