2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione

C20H19FN2O3 — CID 168519318

IUPAC2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(F)c1NC1CCC(O)CC1
InChIInChI=1S/C20H19FN2O3/c21-16-6-3-7-17(18(16)22-12-8-10-13(24)11-9-12)23-19(25)14-4-1-2-5-15(14)20(23)26/h1-7,12-13,22,24H,8-11H2
InChIKeyQBGQBVPBWFJIOD-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione

2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione (PubChem CID 168519318) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione
PubChem CID168519318
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(F)c1NC1CCC(O)CC1
InChIInChI=1S/C20H19FN2O3/c21-16-6-3-7-17(18(16)22-12-8-10-13(24)11-9-12)23-19(25)14-4-1-2-5-15(14)20(23)26/h1-7,12-13,22,24H,8-11H2
InChIKeyQBGQBVPBWFJIOD-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518278
2-(3-fluoro-2-iodophenyl)isoindole-1,3-dione
CID 114259645
dimethyl 3-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635346
[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea
CID 169359391
N-(2,6-difluorophenyl)cycloheptanamine
CID 28974538
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
acetylene;cyclohexane-1,4-diol;1,2-difluorobenzene
CID 144811099
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)benzamide
CID 168517830
3-fluoro-2-hydrazinyl-N-(4-hydroxycyclohexyl)benzamide
CID 62660970
4-(4-amino-2,6-difluoroanilino)cyclohexan-1-ol
CID 54902753
2-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]isoindole-1,3-dione
CID 168517990
cyclobutyl 3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 174738917

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione (CID 168519318) is 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(F)c1NC1CCC(O)CC1.
What is the InChIKey of 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione?
The InChIKey is QBGQBVPBWFJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-16-6-3-7-17(18(16)22-12-8-10-13(24)11-9-12)23-19(25)14-4-1-2-5-15(14)20(23)26/h1-7,12-13,22,24H,8-11H2.
What are the key properties of 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione?
2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione has a molecular weight of 354.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).