2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione

C19H25F2NO3 — CID 12968542

IUPAC2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
SMILESCCCCCCCC[C@@H](N1C(=O)c2ccccc2C1=O)C(F)(F)CO
InChIInChI=1S/C19H25F2NO3/c1-2-3-4-5-6-7-12-16(19(20,21)13-23)22-17(24)14-10-8-9-11-15(14)18(22)25/h8-11,16,23H,2-7,12-13H2,1H3/t16-/m1/s1
InChIKeyMNYTVPOKFOIVJT-MRXNPFEDSA-N
MW353.41 g/mol
LogP4.03
Rot. Bonds10

About 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione

2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione (PubChem CID 12968542) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
PubChem CID12968542
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC Name2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
SMILESCCCCCCCC[C@@H](N1C(=O)c2ccccc2C1=O)C(F)(F)CO
InChIInChI=1S/C19H25F2NO3/c1-2-3-4-5-6-7-12-16(19(20,21)13-23)22-17(24)14-10-8-9-11-15(14)18(22)25/h8-11,16,23H,2-7,12-13H2,1H3/t16-/m1/s1
InChIKeyMNYTVPOKFOIVJT-MRXNPFEDSA-N
XLogP4.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
CID 101149693
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
CID 90770105
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
CID 43753207
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione (CID 12968542) is 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione is CCCCCCCC[C@@H](N1C(=O)c2ccccc2C1=O)C(F)(F)CO.
What is the InChIKey of 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione?
The InChIKey is MNYTVPOKFOIVJT-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-2-3-4-5-6-7-12-16(19(20,21)13-23)22-17(24)14-10-8-9-11-15(14)18(22)25/h8-11,16,23H,2-7,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione?
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione has a molecular weight of 353.41 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 12968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).