4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile

C13H10F3NO — CID 145453107

IUPAC4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile
SMILESC=C1CO[C@H](c2ccc(C#N)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-8-7-18-12(11(8)13(14,15)16)10-4-2-9(6-17)3-5-10/h2-5,11-12H,1,7H2/t11-,12+/m0/s1
InChIKeyWRNBNZALWYESLX-NWDGAFQWSA-N
MW253.22 g/mol
LogP3.36
Rot. Bonds1

About 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile

4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile (PubChem CID 145453107) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile
PubChem CID145453107
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile
SMILESC=C1CO[C@H](c2ccc(C#N)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F3NO/c1-8-7-18-12(11(8)13(14,15)16)10-4-2-9(6-17)3-5-10/h2-5,11-12H,1,7H2/t11-,12+/m0/s1
InChIKeyWRNBNZALWYESLX-NWDGAFQWSA-N
XLogP3.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(Methoxymethyl)benzonitrile
CID 13285141
1-(4'-Fluorophenyl)-1,3-DihydroIsobenzofuran-5-Carbonitrile
CID 9856159
2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Oxiran-2-yl)benzonitrile
CID 40494
gamma-Methoxybenzenebutanenitrile
CID 97991
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
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705
[4-(Trifluoromethyl)benzyl]isopropyl ether
CID 70810457

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile (CID 145453107) is 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile is C=C1CO[C@H](c2ccc(C#N)cc2)[C@H]1C(F)(F)F.
What is the InChIKey of 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile?
The InChIKey is WRNBNZALWYESLX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-8-7-18-12(11(8)13(14,15)16)10-4-2-9(6-17)3-5-10/h2-5,11-12H,1,7H2/t11-,12+/m0/s1.
What are the key properties of 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile?
4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile has a molecular weight of 253.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-4-methylidene-3-(trifluoromethyl)oxolan-2-yl]benzonitrile is sourced from PubChem (CID 145453107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).