3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile

C16H12FNO2 — CID 82140697

IUPAC3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C16H12FNO2/c17-14-3-1-2-12(8-14)13(9-18)6-11-4-5-15-16(7-11)20-10-19-15/h1-5,7-8,13H,6,10H2
InChIKeyKMBPLZHEEWWHHH-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.40
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile

3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile (PubChem CID 82140697) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
PubChem CID82140697
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C16H12FNO2/c17-14-3-1-2-12(8-14)13(9-18)6-11-4-5-15-16(7-11)20-10-19-15/h1-5,7-8,13H,6,10H2
InChIKeyKMBPLZHEEWWHHH-UHFFFAOYSA-N
XLogP3.40
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
CID 82140472
2-(4-chlorophenyl)-3-(3-fluorophenyl)propanenitrile
CID 82140421
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 115916645
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
CID 60901511
3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
CID 82089529
3-(2-chloro-6-fluorophenyl)-2-(3-fluorophenyl)propanenitrile
CID 82139812
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylphenyl)propanenitrile
CID 82139922

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile (CID 82140697) is 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile is N#CC(Cc1ccc2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile?
The InChIKey is KMBPLZHEEWWHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-14-3-1-2-12(8-14)13(9-18)6-11-4-5-15-16(7-11)20-10-19-15/h1-5,7-8,13H,6,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile?
3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile has a molecular weight of 269.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile is sourced from PubChem (CID 82140697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).