6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile

C14H12F3NO — CID 115384855

IUPAC6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(c2cccc(C(F)(F)F)c2)CC2(COC2)C1
InChIInChI=1S/C14H12F3NO/c15-14(16,17)11-3-1-2-10(4-11)13(7-18)5-12(6-13)8-19-9-12/h1-4H,5-6,8-9H2
InChIKeyOTKZJNBSJSKURF-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.28
Rot. Bonds1

About 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile

6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile (PubChem CID 115384855) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile
PubChem CID115384855
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(c2cccc(C(F)(F)F)c2)CC2(COC2)C1
InChIInChI=1S/C14H12F3NO/c15-14(16,17)11-3-1-2-10(4-11)13(7-18)5-12(6-13)8-19-9-12/h1-4H,5-6,8-9H2
InChIKeyOTKZJNBSJSKURF-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile
CID 65003210
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
CID 65003754
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
2-[3-(trifluoromethyl)phenyl]spiro[3.5]nonan-2-amine
CID 65007104
1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
CID 116992950
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 80705627
4-[3,5-bis(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 86657551
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
CID 115051204
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
CID 83825736
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile (CID 115384855) is 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile is N#CC1(c2cccc(C(F)(F)F)c2)CC2(COC2)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile?
The InChIKey is OTKZJNBSJSKURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c15-14(16,17)11-3-1-2-10(4-11)13(7-18)5-12(6-13)8-19-9-12/h1-4H,5-6,8-9H2.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile?
6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 267.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 115384855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).