(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal

C12H12FNO3 — CID 141132124

IUPAC(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal
SMILESO=CC[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O
InChIInChI=1S/C12H12FNO3/c13-7-8(5-6-15)14-11(16)9-3-1-2-4-10(9)12(14)17/h1-3,6,8,10H,4-5,7H2/t8-,10?/m0/s1
InChIKeyRAHMVPOMDASVLF-PEHGTWAWSA-N
MW237.23 g/mol
LogP0.78
Rot. Bonds4

About (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal

(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal (PubChem CID 141132124) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal.

Molecular Properties

Compound Name(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal
PubChem CID141132124
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal
SMILESO=CC[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O
InChIInChI=1S/C12H12FNO3/c13-7-8(5-6-15)14-11(16)9-3-1-2-4-10(9)12(14)17/h1-3,6,8,10H,4-5,7H2/t8-,10?/m0/s1
InChIKeyRAHMVPOMDASVLF-PEHGTWAWSA-N
XLogP0.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal?
The IUPAC name of (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal (CID 141132124) is (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal.
What is the SMILES notation for (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal?
The canonical SMILES for (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal is O=CC[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O.
What is the InChIKey of (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal?
The InChIKey is RAHMVPOMDASVLF-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-7-8(5-6-15)14-11(16)9-3-1-2-4-10(9)12(14)17/h1-3,6,8,10H,4-5,7H2/t8-,10?/m0/s1.
What are the key properties of (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal?
(3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal has a molecular weight of 237.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanal is sourced from PubChem (CID 141132124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).