1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene

C11H10FNO — CID 117267863

IUPAC1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene
SMILESO=C=NC/C=C\Cc1cccc(F)c1
InChIInChI=1S/C11H10FNO/c12-11-6-3-5-10(8-11)4-1-2-7-13-9-14/h1-3,5-6,8H,4,7H2/b2-1-
InChIKeyGROJFUXWCSFSQX-UPHRSURJSA-N
MW191.20 g/mol
LogP2.26
Rot. Bonds4

About 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene

1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene (PubChem CID 117267863) has the molecular formula C11H10FNO and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene
PubChem CID117267863
Molecular FormulaC11H10FNO
Molecular Weight191.20 g/mol
Exact Mass191.07
IUPAC Name1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene
SMILESO=C=NC/C=C\Cc1cccc(F)c1
InChIInChI=1S/C11H10FNO/c12-11-6-3-5-10(8-11)4-1-2-7-13-9-14/h1-3,5-6,8H,4,7H2/b2-1-
InChIKeyGROJFUXWCSFSQX-UPHRSURJSA-N
XLogP2.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.26
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Phenethyl isocyanate
CID 160602
Benzyl isocyanate
CID 76639
(S)-(-)-1-Phenylethyl isocyanate
CID 2724173
(R)-(+)-1-Phenylethyl isocyanate
CID 7018262
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
alpha-Methylbenzyl isocyanate
CID 85760
1-Ethyl-4-(2-isocyanatoethyl)benzene
CID 4575623
1-Fluoro-2-(2-isocyanatoethyl)benzene
CID 4588683

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene?
The IUPAC name of 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene (CID 117267863) is 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene.
What is the SMILES notation for 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene?
The canonical SMILES for 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene is O=C=NC/C=C\Cc1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene?
The InChIKey is GROJFUXWCSFSQX-UPHRSURJSA-N. The full InChI is InChI=1S/C11H10FNO/c12-11-6-3-5-10(8-11)4-1-2-7-13-9-14/h1-3,5-6,8H,4,7H2/b2-1-.
What are the key properties of 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene?
1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene has a molecular weight of 191.20 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[(Z)-4-isocyanatobut-2-enyl]benzene is sourced from PubChem (CID 117267863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).