5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile

C18H18FNO3 — CID 126545359

IUPAC5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile
SMILESCc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1C#N
InChIInChI=1S/C18H18FNO3/c1-11-5-16(19)13(7-14(11)9-20)6-12(2)18-4-3-15(21)8-17(18)22-10-23-18/h5,7-8,12H,3-4,6,10H2,1-2H3/t12-,18+/m0/s1
InChIKeyIAGSWAFNVKYJNE-KPZWWZAWSA-N
MW315.34 g/mol
LogP3.17
Rot. Bonds3

About 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile

5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile (PubChem CID 126545359) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile
PubChem CID126545359
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile
SMILESCc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1C#N
InChIInChI=1S/C18H18FNO3/c1-11-5-16(19)13(7-14(11)9-20)6-12(2)18-4-3-15(21)8-17(18)22-10-23-18/h5,7-8,12H,3-4,6,10H2,1-2H3/t12-,18+/m0/s1
InChIKeyIAGSWAFNVKYJNE-KPZWWZAWSA-N
XLogP3.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile?
The IUPAC name of 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile (CID 126545359) is 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile?
The canonical SMILES for 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile is Cc1cc(F)c(C[C@H](C)[C@]23CCC(=O)C=C2OCO3)cc1C#N.
What is the InChIKey of 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile?
The InChIKey is IAGSWAFNVKYJNE-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-5-16(19)13(7-14(11)9-20)6-12(2)18-4-3-15(21)8-17(18)22-10-23-18/h5,7-8,12H,3-4,6,10H2,1-2H3/t12-,18+/m0/s1.
What are the key properties of 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile?
5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile has a molecular weight of 315.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[(3aR)-6-oxo-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-4-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 126545359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).