1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene

C12H11ClFNO — CID 82084405

IUPAC1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)cccc2Cl)CCCC1
InChIInChI=1S/C12H11ClFNO/c13-9-4-3-5-10(14)11(9)12(15-8-16)6-1-2-7-12/h3-5H,1-2,6-7H2
InChIKeySIIPYAUKIOUPOQ-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.58
Rot. Bonds2

About 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene

1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene (PubChem CID 82084405) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
PubChem CID82084405
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2c(F)cccc2Cl)CCCC1
InChIInChI=1S/C12H11ClFNO/c13-9-4-3-5-10(14)11(9)12(15-8-16)6-1-2-7-12/h3-5H,1-2,6-7H2
InChIKeySIIPYAUKIOUPOQ-UHFFFAOYSA-N
XLogP3.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.58
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-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene (CID 82084405) is 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2c(F)cccc2Cl)CCCC1.
What is the InChIKey of 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene?
The InChIKey is SIIPYAUKIOUPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c13-9-4-3-5-10(14)11(9)12(15-8-16)6-1-2-7-12/h3-5H,1-2,6-7H2.
What are the key properties of 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene?
1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene has a molecular weight of 239.68 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 82084405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).