1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene

C10H8FNO — CID 117267211

IUPAC1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene
SMILESC=C(Cc1cccc(F)c1)N=C=O
InChIInChI=1S/C10H8FNO/c1-8(12-7-13)5-9-3-2-4-10(11)6-9/h2-4,6H,1,5H2
InChIKeyJOSPTDQPECBVNI-UHFFFAOYSA-N
MW177.18 g/mol
LogP2.22
Rot. Bonds3

About 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene

1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene (PubChem CID 117267211) has the molecular formula C10H8FNO and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene
PubChem CID117267211
Molecular FormulaC10H8FNO
Molecular Weight177.18 g/mol
Exact Mass177.06
IUPAC Name1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene
SMILESC=C(Cc1cccc(F)c1)N=C=O
InChIInChI=1S/C10H8FNO/c1-8(12-7-13)5-9-3-2-4-10(11)6-9/h2-4,6H,1,5H2
InChIKeyJOSPTDQPECBVNI-UHFFFAOYSA-N
XLogP2.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 52.22
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

2-[(3-fluorophenyl)methyl]prop-2-en-1-amine
CID 117266417
1-(3-fluorophenyl)-3-hydroxypropan-2-one
CID 70264927
fluoro 2-(3-fluorophenyl)acetate
CID 144594413
3-fluorobenzoyl isocyanate
CID 18071322
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
N-(2,6-dichlorophenyl)-2-(3-fluorophenyl)acetamide
CID 92647585
3-[(3-fluorophenyl)methyl]-N-methylbut-3-en-1-amine
CID 117268846
N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
2-(3-fluorophenyl)-N-(6-fluoro-2-pyridinyl)acetamide
CID 104820790
CID 175350764
CID 175350764

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene?
The IUPAC name of 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene (CID 117267211) is 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene.
What is the SMILES notation for 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene?
The canonical SMILES for 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene is C=C(Cc1cccc(F)c1)N=C=O.
What is the InChIKey of 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene?
The InChIKey is JOSPTDQPECBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO/c1-8(12-7-13)5-9-3-2-4-10(11)6-9/h2-4,6H,1,5H2.
What are the key properties of 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene?
1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene has a molecular weight of 177.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-isocyanatoprop-2-enyl)benzene is sourced from PubChem (CID 117267211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).