2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile

C11H10FNO2 — CID 84779364

IUPAC2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
SMILESCC(F)c1cc(CC#N)c2c(c1)OCO2
InChIInChI=1S/C11H10FNO2/c1-7(12)9-4-8(2-3-13)11-10(5-9)14-6-15-11/h4-5,7H,2,6H2,1H3
InChIKeyKOHZPOXADCUZKC-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.51
Rot. Bonds2

About 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile

2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile (PubChem CID 84779364) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
PubChem CID84779364
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
SMILESCC(F)c1cc(CC#N)c2c(c1)OCO2
InChIInChI=1S/C11H10FNO2/c1-7(12)9-4-8(2-3-13)11-10(5-9)14-6-15-11/h4-5,7H,2,6H2,1H3
InChIKeyKOHZPOXADCUZKC-UHFFFAOYSA-N
XLogP2.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
3-[[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]methyl]piperidine
CID 117417365
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
O-[[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]hydroxylamine
CID 117326478
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
CID 117381299
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile?
The IUPAC name of 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile (CID 84779364) is 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile is CC(F)c1cc(CC#N)c2c(c1)OCO2.
What is the InChIKey of 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile?
The InChIKey is KOHZPOXADCUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7(12)9-4-8(2-3-13)11-10(5-9)14-6-15-11/h4-5,7H,2,6H2,1H3.
What are the key properties of 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile?
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile has a molecular weight of 207.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile is sourced from PubChem (CID 84779364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).