1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene

C10H9FINO — CID 88925519

IUPAC1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
SMILESCC(CI)(N=C=O)c1ccccc1F
InChIInChI=1S/C10H9FINO/c1-10(6-12,13-7-14)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
InChIKeyFVVRSMCRAPOJCH-UHFFFAOYSA-N
MW305.09 g/mol
LogP2.81
Rot. Bonds3

About 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene

1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene (PubChem CID 88925519) has the molecular formula C10H9FINO and a molecular weight of 305.09 g/mol. Its IUPAC name is 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
PubChem CID88925519
Molecular FormulaC10H9FINO
Molecular Weight305.09 g/mol
Exact Mass304.97
IUPAC Name1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene
SMILESCC(CI)(N=C=O)c1ccccc1F
InChIInChI=1S/C10H9FINO/c1-10(6-12,13-7-14)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
InChIKeyFVVRSMCRAPOJCH-UHFFFAOYSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene (CID 88925519) is 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene is CC(CI)(N=C=O)c1ccccc1F.
What is the InChIKey of 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
The InChIKey is FVVRSMCRAPOJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FINO/c1-10(6-12,13-7-14)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3.
What are the key properties of 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene?
1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene has a molecular weight of 305.09 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(1-iodo-2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 88925519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).