3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium

C17H17FN+ — CID 59993878

IUPAC3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium
SMILESCC1(C)[NH+]=C(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H16FN/c1-17(2)15-6-4-3-5-14(15)16(19-17)11-12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3/p+1
InChIKeyMFTHGKOGFSQHEB-UHFFFAOYSA-O
MW254.33 g/mol
LogP2.19
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium

3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium (PubChem CID 59993878) has the molecular formula C17H17FN+ and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium
PubChem CID59993878
Molecular FormulaC17H17FN+
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium
SMILESCC1(C)[NH+]=C(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C17H16FN/c1-17(2)15-6-4-3-5-14(15)16(19-17)11-12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3/p+1
InChIKeyMFTHGKOGFSQHEB-UHFFFAOYSA-O
XLogP2.19
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium (CID 59993878) is 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium is CC1(C)[NH+]=C(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium?
The InChIKey is MFTHGKOGFSQHEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN/c1-17(2)15-6-4-3-5-14(15)16(19-17)11-12-7-9-13(18)10-8-12/h3-10H,11H2,1-2H3/p+1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium?
3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium has a molecular weight of 254.33 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1,1-dimethylisoindol-2-ium is sourced from PubChem (CID 59993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).