3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene

C12H9ClF3NO — CID 117112722

IUPAC3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)c(Cl)c2F)CCCC1
InChIInChI=1S/C12H9ClF3NO/c13-9-10(15)7(5-8(14)11(9)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2
InChIKeyCUDXBTAFRMUHER-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.86
Rot. Bonds2

About 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene

3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene (PubChem CID 117112722) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene
PubChem CID117112722
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC Name3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2cc(F)c(F)c(Cl)c2F)CCCC1
InChIInChI=1S/C12H9ClF3NO/c13-9-10(15)7(5-8(14)11(9)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2
InChIKeyCUDXBTAFRMUHER-UHFFFAOYSA-N
XLogP3.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene (CID 117112722) is 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2cc(F)c(F)c(Cl)c2F)CCCC1.
What is the InChIKey of 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene?
The InChIKey is CUDXBTAFRMUHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c13-9-10(15)7(5-8(14)11(9)16)12(17-6-18)3-1-2-4-12/h5H,1-4H2.
What are the key properties of 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene?
3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene has a molecular weight of 275.66 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2,4-trifluoro-5-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117112722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).