6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile

C9H10F3NO — CID 130542062

IUPAC6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile
SMILESN#CC1OC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-1-3-8(4-2-6)7(5-13)14-8/h6-7H,1-4H2
InChIKeyNBAFBFQSIRSBTN-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.40
Rot. Bonds

About 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile

6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile (PubChem CID 130542062) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile
PubChem CID130542062
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile
SMILESN#CC1OC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C9H10F3NO/c10-9(11,12)6-1-3-8(4-2-6)7(5-13)14-8/h6-7H,1-4H2
InChIKeyNBAFBFQSIRSBTN-UHFFFAOYSA-N
XLogP2.40
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile?
The IUPAC name of 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile (CID 130542062) is 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile is N#CC1OC12CCC(C(F)(F)F)CC2.
What is the InChIKey of 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile?
The InChIKey is NBAFBFQSIRSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)6-1-3-8(4-2-6)7(5-13)14-8/h6-7H,1-4H2.
What are the key properties of 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile?
6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile has a molecular weight of 205.18 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1-oxaspiro[2.5]octane-2-carbonitrile is sourced from PubChem (CID 130542062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).