1-fluoro-4-(1-isocyanatocyclopentyl)benzene

C12H12FNO — CID 82077056

IUPAC1-fluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C12H12FNO/c13-11-5-3-10(4-6-11)12(14-9-15)7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKeyLLVKJBKKMUMUKZ-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.93
Rot. Bonds2

About 1-fluoro-4-(1-isocyanatocyclopentyl)benzene

1-fluoro-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 82077056) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-fluoro-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-isocyanatocyclopentyl)benzene
PubChem CID82077056
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name1-fluoro-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C12H12FNO/c13-11-5-3-10(4-6-11)12(14-9-15)7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKeyLLVKJBKKMUMUKZ-UHFFFAOYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.93
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-4-(1-isocyanatocyclopentyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-fluoro-4-(1-isocyanatocyclopentyl)benzene (CID 82077056) is 1-fluoro-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of 1-fluoro-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is LLVKJBKKMUMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c13-11-5-3-10(4-6-11)12(14-9-15)7-1-2-8-12/h3-6H,1-2,7-8H2.
What are the key properties of 1-fluoro-4-(1-isocyanatocyclopentyl)benzene?
1-fluoro-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 205.23 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 82077056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).