(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile

C13H12F3NO — CID 58035274

IUPAC(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile
SMILESN#C[C@@H]1CCC[C@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)10-6-4-9(5-7-10)12-3-1-2-11(8-17)18-12/h4-7,11-12H,1-3H2/t11-,12+/m0/s1
InChIKeyVUPBRWBJAAATCR-NWDGAFQWSA-N
MW255.24 g/mol
LogP3.84
Rot. Bonds1

About (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile

(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile (PubChem CID 58035274) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile
PubChem CID58035274
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile
SMILESN#C[C@@H]1CCC[C@H](c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)10-6-4-9(5-7-10)12-3-1-2-11(8-17)18-12/h4-7,11-12H,1-3H2/t11-,12+/m0/s1
InChIKeyVUPBRWBJAAATCR-NWDGAFQWSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Methoxymethyl)benzonitrile
CID 13285141
2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Oxiran-2-yl)benzonitrile
CID 40494
2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
4-(Benzyloxy)butanenitrile
CID 20458213
gamma-Methoxybenzenebutanenitrile
CID 97991
p-(Trifluoromethyl)benzyl tert-butyl ether
CID 85980196
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
4-Methoxy-4-(4-methylphenyl)butanenitrile
CID 97993

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile?
The IUPAC name of (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile (CID 58035274) is (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile.
What is the SMILES notation for (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile?
The canonical SMILES for (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile is N#C[C@@H]1CCC[C@H](c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile?
The InChIKey is VUPBRWBJAAATCR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)10-6-4-9(5-7-10)12-3-1-2-11(8-17)18-12/h4-7,11-12H,1-3H2/t11-,12+/m0/s1.
What are the key properties of (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile?
(2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[4-(trifluoromethyl)phenyl]oxane-2-carbonitrile is sourced from PubChem (CID 58035274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).