2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione

C15H18FNO2 — CID 59667880

IUPAC2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)C(CF)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18FNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3
InChIKeyMFMXYVAWOFLIQS-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.91
Rot. Bonds3

About 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione

2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione (PubChem CID 59667880) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
PubChem CID59667880
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
SMILESCC(C)(C)C(CF)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18FNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3
InChIKeyMFMXYVAWOFLIQS-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 65014935
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
[3-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropropan-2-yl]-trifluoroboranuide
CID 86275138
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[2-(2-fluorophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 42946404
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651
2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
CID 59667460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione (CID 59667880) is 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione is CC(C)(C)C(CF)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
The InChIKey is MFMXYVAWOFLIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-15(2,3)10(8-16)9-17-13(18)11-6-4-5-7-12(11)14(17)19/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione?
2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione has a molecular weight of 263.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 59667880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).