1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene

C10H8FNO — CID 115014816

IUPAC1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene
SMILESC/C(=C\N=C=O)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO/c1-8(6-12-7-13)9-2-4-10(11)5-3-9/h2-6H,1H3/b8-6+
InChIKeyULZONVQFCCXQLQ-SOFGYWHQSA-N
MW177.18 g/mol
LogP2.52
Rot. Bonds2

About 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene

1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene (PubChem CID 115014816) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene
PubChem CID115014816
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene
SMILESC/C(=C\N=C=O)c1ccc(F)cc1
InChIInChI=1S/C10H8FNO/c1-8(6-12-7-13)9-2-4-10(11)5-3-9/h2-6H,1H3/b8-6+
InChIKeyULZONVQFCCXQLQ-SOFGYWHQSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.52
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

Phenethyl isocyanate
CID 160602
1-Fluoro-4-(isocyanatomethyl)benzene
CID 2733376
3-Phenylpropyl isocyanate
CID 3427666
4-Phenylbutyl isocyanate
CID 15932353
1-Fluoro-2-(isocyanatomethyl)benzene
CID 643498
3-Fluorobenzyl isocyanate
CID 643499
1-Ethyl-4-(2-isocyanatoethyl)benzene
CID 4575623
1-Fluoro-2-(2-isocyanatoethyl)benzene
CID 4588683
1-Fluoro-4-(2-isocyanatoethyl)benzene
CID 5204802
(R)-(+)-1-(4-Fluorophenyl)ethyl isocyanate
CID 7018263
(S)-(-)-1-(4-Fluorophenyl)ethyl isocyanate
CID 7018264
(2-Isocyanatopropyl)benzene
CID 12258390

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene?
The IUPAC name of 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene (CID 115014816) is 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene?
The canonical SMILES for 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene is C/C(=C\N=C=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene?
The InChIKey is ULZONVQFCCXQLQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H8FNO/c1-8(6-12-7-13)9-2-4-10(11)5-3-9/h2-6H,1H3/b8-6+.
What are the key properties of 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene?
1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene has a molecular weight of 177.18 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(E)-1-isocyanatoprop-1-en-2-yl]benzene is sourced from PubChem (CID 115014816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).