1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene

C16H14FNO — CID 82044775

IUPAC1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(CC(N=C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO/c1-12-2-4-13(5-3-12)10-16(18-11-19)14-6-8-15(17)9-7-14/h2-9,16H,10H2,1H3
InChIKeyBWXIZKCKJDRXCI-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.75
Rot. Bonds4

About 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene

1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene (PubChem CID 82044775) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
PubChem CID82044775
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
SMILESCc1ccc(CC(N=C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO/c1-12-2-4-13(5-3-12)10-16(18-11-19)14-6-8-15(17)9-7-14/h2-9,16H,10H2,1H3
InChIKeyBWXIZKCKJDRXCI-UHFFFAOYSA-N
XLogP3.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.75
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-phenylethyl)benzene
CID 82044468
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
CID 82044715
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
1-(4-fluorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60797629
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-2-amine
CID 63008352
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
N-ethyl-2-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442006
N-ethyl-3-(4-fluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 79436688
1-fluoro-4-[2-fluoro-1-(4-fluorophenyl)ethyl]benzene
CID 170783572
1-(4-fluorophenyl)-3-[methyl-[(4-methylphenyl)methyl]amino]propan-1-ol
CID 62645449
N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 43096156

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene?
The IUPAC name of 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene (CID 82044775) is 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene?
The canonical SMILES for 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene is Cc1ccc(CC(N=C=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene?
The InChIKey is BWXIZKCKJDRXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-12-2-4-13(5-3-12)10-16(18-11-19)14-6-8-15(17)9-7-14/h2-9,16H,10H2,1H3.
What are the key properties of 1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene?
1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene has a molecular weight of 255.29 g/mol, XLogP of 3.75, 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-(4-methylphenyl)ethyl]benzene is sourced from PubChem (CID 82044775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).