4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile

C13H12F3NO — CID 20628066

IUPAC4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2
InChIKeyFFVULVBNSFTNFM-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.28
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile

4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile (PubChem CID 20628066) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile
PubChem CID20628066
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile
SMILESN#CC1(c2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2
InChIKeyFFVULVBNSFTNFM-UHFFFAOYSA-N
XLogP3.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenyltetrahydro-2H-pyran-4-carbonitrile
CID 222960
2-(4-Fluorophenyl)-4-methoxybutanenitrile (47)
CID 56840704
4-(3-Fluorophenyl)oxane-4-carbonitrile
CID 43119033
[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3132827
4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628063
4-(3-Fluorooxetan-3-yl)benzonitrile
CID 59504698
[4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3100237
4-(1,1-Difluoro-3-hydroxypropyl)benzonitrile
CID 165633594
4-(4-Fluorophenyl)-2-isopropyltetrahydropyran-4-ylacetonitrile
CID 129869563
[2,2-Dimethyl-4-[3-trifluoromethylphenyl)tetrahydropyran-4-yl}acetonitrile
CID 129869958
2-Fluoro-3-(oxan-4-yl)benzonitrile
CID 135045703
4-[4-(Trifluoromethyl)phenyl]oxane
CID 135060091

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile (CID 20628066) is 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile is N#CC1(c2ccc(C(F)(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile?
The InChIKey is FFVULVBNSFTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)11-3-1-10(2-4-11)12(9-17)5-7-18-8-6-12/h1-4H,5-8H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile?
4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile has a molecular weight of 255.24 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 4-[4-(trifluoromethyl)phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 20628066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).