4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile

C19H16FN3O2 — CID 86814917

IUPAC4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
SMILESCC(NCCN1C(=O)c2ccccc2C1=O)c1ccc(C#N)cc1F
InChIInChI=1S/C19H16FN3O2/c1-12(14-7-6-13(11-21)10-17(14)20)22-8-9-23-18(24)15-4-2-3-5-16(15)19(23)25/h2-7,10,12,22H,8-9H2,1H3
InChIKeyISKCBDHAPUXBTO-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.64
Rot. Bonds5

About 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile

4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile (PubChem CID 86814917) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
PubChem CID86814917
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile
SMILESCC(NCCN1C(=O)c2ccccc2C1=O)c1ccc(C#N)cc1F
InChIInChI=1S/C19H16FN3O2/c1-12(14-7-6-13(11-21)10-17(14)20)22-8-9-23-18(24)15-4-2-3-5-16(15)19(23)25/h2-7,10,12,22H,8-9H2,1H3
InChIKeyISKCBDHAPUXBTO-UHFFFAOYSA-N
XLogP2.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 8639357
N-[2-[1-(4-cyano-2-fluorophenyl)ethylamino]ethyl]pyridine-3-sulfonamide
CID 86814918
2-[2-(1-pyridin-4-ylethylamino)ethyl]isoindole-1,3-dione
CID 69293401
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(1,3-dioxoisoindol-2-yl)ethyl]azanium
CID 8687913
2-[3-[1-(2-methylphenyl)ethylamino]propyl]isoindole-1,3-dione
CID 112801132
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
CID 110028608
3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
CID 110028632
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile (CID 86814917) is 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile is CC(NCCN1C(=O)c2ccccc2C1=O)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile?
The InChIKey is ISKCBDHAPUXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-12(14-7-6-13(11-21)10-17(14)20)22-8-9-23-18(24)15-4-2-3-5-16(15)19(23)25/h2-7,10,12,22H,8-9H2,1H3.
What are the key properties of 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile?
4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile has a molecular weight of 337.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 86814917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).