1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene

C15H11F2NO — CID 82044857

IUPAC1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
SMILESO=C=NC(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11F2NO/c16-13-5-1-11(2-6-13)9-15(18-10-19)12-3-7-14(17)8-4-12/h1-8,15H,9H2
InChIKeyCBIMINORCUDFAM-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.58
Rot. Bonds4

About 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene

1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene (PubChem CID 82044857) has the molecular formula C15H11F2NO and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
PubChem CID82044857
Molecular FormulaC15H11F2NO
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
SMILESO=C=NC(Cc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H11F2NO/c16-13-5-1-11(2-6-13)9-15(18-10-19)12-3-7-14(17)8-4-12/h1-8,15H,9H2
InChIKeyCBIMINORCUDFAM-UHFFFAOYSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
CID 7016788
1-fluoro-4-[2-fluoro-1-(4-fluorophenyl)ethyl]benzene
CID 170783572
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715
(1R)-1,2-bis(4-fluorophenyl)ethanamine
CID 42058912
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
1-fluoro-4-(2-fluoro-1-isocyanato-2-methylpropyl)benzene
CID 84781493
1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
CID 174969659
1-[1-chloro-2-(4-fluorophenyl)ethyl]-4-iodobenzene
CID 55224826
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene?
The IUPAC name of 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene (CID 82044857) is 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene?
The canonical SMILES for 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene is O=C=NC(Cc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene?
The InChIKey is CBIMINORCUDFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO/c16-13-5-1-11(2-6-13)9-15(18-10-19)12-3-7-14(17)8-4-12/h1-8,15H,9H2.
What are the key properties of 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene?
1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene has a molecular weight of 259.26 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene is sourced from PubChem (CID 82044857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).