2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile

C11H8F3NO2 — CID 84801945

IUPAC2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)8-2-1-7(3-4-15)9-10(8)17-6-5-16-9/h1-2H,3,5-6H2
InChIKeyIBKFDJFQWVZNMU-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.54
Rot. Bonds1

About 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile

2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile (PubChem CID 84801945) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
PubChem CID84801945
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)c2c1OCCO2
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)8-2-1-7(3-4-15)9-10(8)17-6-5-16-9/h1-2H,3,5-6H2
InChIKeyIBKFDJFQWVZNMU-UHFFFAOYSA-N
XLogP2.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
O-[2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]ethyl]hydroxylamine
CID 117443843
6-(cyanomethyl)-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 171031126
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[5-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 118836007
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
2-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117489474
2-amino-3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propanoic acid
CID 117490547
2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134623086

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile?
The IUPAC name of 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile (CID 84801945) is 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile.
What is the SMILES notation for 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile?
The canonical SMILES for 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile is N#CCc1ccc(C(F)(F)F)c2c1OCCO2.
What is the InChIKey of 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile?
The InChIKey is IBKFDJFQWVZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)8-2-1-7(3-4-15)9-10(8)17-6-5-16-9/h1-2H,3,5-6H2.
What are the key properties of 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile?
2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile has a molecular weight of 243.18 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]acetonitrile is sourced from PubChem (CID 84801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).