1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene

C11H8F3NO — CID 117267223

IUPAC1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene
SMILESC=C(Cc1ccc(C(F)(F)F)cc1)N=C=O
InChIInChI=1S/C11H8F3NO/c1-8(15-7-16)6-9-2-4-10(5-3-9)11(12,13)14/h2-5H,1,6H2
InChIKeyOKVIQRYQHAQHJQ-UHFFFAOYSA-N
MW227.19 g/mol
LogP3.10
Rot. Bonds3

About 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene

1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene (PubChem CID 117267223) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene
PubChem CID117267223
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene
SMILESC=C(Cc1ccc(C(F)(F)F)cc1)N=C=O
InChIInChI=1S/C11H8F3NO/c1-8(15-7-16)6-9-2-4-10(5-3-9)11(12,13)14/h2-5H,1,6H2
InChIKeyOKVIQRYQHAQHJQ-UHFFFAOYSA-N
XLogP3.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene (CID 117267223) is 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene is C=C(Cc1ccc(C(F)(F)F)cc1)N=C=O.
What is the InChIKey of 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene?
The InChIKey is OKVIQRYQHAQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-8(15-7-16)6-9-2-4-10(5-3-9)11(12,13)14/h2-5H,1,6H2.
What are the key properties of 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene?
1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene has a molecular weight of 227.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoprop-2-enyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 117267223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).