(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole

C9H9FIN — CID 89344451

IUPAC(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole
SMILESC=C1C2=C(C=C[C@H](F)C2)CN1I
InChIInChI=1S/C9H9FIN/c1-6-9-4-8(10)3-2-7(9)5-12(6)11/h2-3,8H,1,4-5H2/t8-/m0/s1
InChIKeyKGHZFAAXBQYHDG-QMMMGPOBSA-N
MW277.08 g/mol
LogP2.76
Rot. Bonds

About (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole

(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole (PubChem CID 89344451) has the molecular formula C9H9FIN and a molecular weight of 277.08 g/mol. Its IUPAC name is (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole.

Molecular Properties

Compound Name(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole
PubChem CID89344451
Molecular FormulaC9H9FIN
Molecular Weight277.08 g/mol
Exact Mass276.98
IUPAC Name(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole
SMILESC=C1C2=C(C=C[C@H](F)C2)CN1I
InChIInChI=1S/C9H9FIN/c1-6-9-4-8(10)3-2-7(9)5-12(6)11/h2-3,8H,1,4-5H2/t8-/m0/s1
InChIKeyKGHZFAAXBQYHDG-QMMMGPOBSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole?
The IUPAC name of (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole (CID 89344451) is (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole.
What is the SMILES notation for (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole?
The canonical SMILES for (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole is C=C1C2=C(C=C[C@H](F)C2)CN1I.
What is the InChIKey of (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole?
The InChIKey is KGHZFAAXBQYHDG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9FIN/c1-6-9-4-8(10)3-2-7(9)5-12(6)11/h2-3,8H,1,4-5H2/t8-/m0/s1.
What are the key properties of (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole?
(5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole has a molecular weight of 277.08 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-fluoro-2-iodo-3-methylidene-4,5-dihydro-1H-isoindole is sourced from PubChem (CID 89344451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).