1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene

C11H7F4NO — CID 117112581

IUPAC1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H7F4NO/c12-9-4-7(10(1-2-10)16-6-17)3-8(5-9)11(13,14)15/h3-5H,1-2H2
InChIKeyIITIZDAAZVGPDF-UHFFFAOYSA-N
MW245.17 g/mol
LogP3.17
Rot. Bonds2

About 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene

1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene (PubChem CID 117112581) has the molecular formula C11H7F4NO and a molecular weight of 245.17 g/mol. Its IUPAC name is 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
PubChem CID117112581
Molecular FormulaC11H7F4NO
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H7F4NO/c12-9-4-7(10(1-2-10)16-6-17)3-8(5-9)11(13,14)15/h3-5H,1-2H2
InChIKeyIITIZDAAZVGPDF-UHFFFAOYSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 53.17
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'}

Analyze 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 604152
CID 604152
CID 21193492
CID 21193492
CID 75525898
CID 75525898
CID 82077056
CID 82077056
CID 155971314
CID 155971314
CID 640466
CID 640466
CID 12219785
CID 12219785
CID 129739019
CID 129739019
CID 102239973
CID 102239973
CID 21329848
CID 21329848
CID 21329853
CID 21329853
CID 22625905
CID 22625905

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene (CID 117112581) is 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene is O=C=NC1(c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene?
The InChIKey is IITIZDAAZVGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4NO/c12-9-4-7(10(1-2-10)16-6-17)3-8(5-9)11(13,14)15/h3-5H,1-2H2.
What are the key properties of 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene?
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene has a molecular weight of 245.17 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 117112581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).