5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

C16H10F4INO — CID 67251222

IUPAC5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F4INO/c17-12-5-10-8-22(15(23)14(10)13(21)6-12)7-9-1-3-11(4-2-9)16(18,19)20/h1-6H,7-8H2
InChIKeyCFYGXWBGKSFTJD-UHFFFAOYSA-N
MW435.16 g/mol
LogP4.61
Rot. Bonds2

About 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one

5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 67251222) has the molecular formula C16H10F4INO and a molecular weight of 435.16 g/mol. Its IUPAC name is 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID67251222
Molecular FormulaC16H10F4INO
Molecular Weight435.16 g/mol
Exact Mass434.97
IUPAC Name5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F4INO/c17-12-5-10-8-22(15(23)14(10)13(21)6-12)7-9-1-3-11(4-2-9)16(18,19)20/h1-6H,7-8H2
InChIKeyCFYGXWBGKSFTJD-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (CID 67251222) is 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(I)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is CFYGXWBGKSFTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4INO/c17-12-5-10-8-22(15(23)14(10)13(21)6-12)7-9-1-3-11(4-2-9)16(18,19)20/h1-6H,7-8H2.
What are the key properties of 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 435.16 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 67251222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).