1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene

C15H12FNO — CID 82044468

IUPAC1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
SMILESO=C=NC(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO/c16-14-8-6-13(7-9-14)15(17-11-18)10-12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyJNFVAPXEZXPUIO-UHFFFAOYSA-N
MW241.27 g/mol
LogP3.45
Rot. Bonds4

About 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene

1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene (PubChem CID 82044468) has the molecular formula C15H12FNO and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
PubChem CID82044468
Molecular FormulaC15H12FNO
Molecular Weight241.27 g/mol
Exact Mass241.09
IUPAC Name1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
SMILESO=C=NC(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H12FNO/c16-14-8-6-13(7-9-14)15(17-11-18)10-12-4-2-1-3-5-12/h1-9,15H,10H2
InChIKeyJNFVAPXEZXPUIO-UHFFFAOYSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.45
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-[2-(4-fluorophenyl)-1-isocyanatoethyl]benzene
CID 82044857
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715
methyl (3R)-3-(4-fluorophenyl)-3-isocyanatopropanoate
CID 7016788
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
1-fluoro-4-[2-fluoro-1-(4-fluorophenyl)ethyl]benzene
CID 170783572
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
2-(4-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441486
2-isocyanato-3-phenylpropanamide
CID 151880356
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene (CID 82044468) is 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene is O=C=NC(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene?
The InChIKey is JNFVAPXEZXPUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO/c16-14-8-6-13(7-9-14)15(17-11-18)10-12-4-2-1-3-5-12/h1-9,15H,10H2.
What are the key properties of 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene?
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene has a molecular weight of 241.27 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene is sourced from PubChem (CID 82044468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).