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

C10H5ClF3NO — CID 117112589

IUPAC2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C10H5ClF3NO/c11-7-6(12)3-5(8(13)9(7)14)10(1-2-10)15-4-16/h3H,1-2H2
InChIKeyPHRLYADJECWLAF-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.08
Rot. Bonds2

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

2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene (PubChem CID 117112589) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene
PubChem CID117112589
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C10H5ClF3NO/c11-7-6(12)3-5(8(13)9(7)14)10(1-2-10)15-4-16/h3H,1-2H2
InChIKeyPHRLYADJECWLAF-UHFFFAOYSA-N
XLogP3.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 53.08
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 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene (CID 117112589) is 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(F)c(Cl)c(F)c2F)CC1.
What is the InChIKey of 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene?
The InChIKey is PHRLYADJECWLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c11-7-6(12)3-5(8(13)9(7)14)10(1-2-10)15-4-16/h3H,1-2H2.
What are the key properties of 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene?
2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene has a molecular weight of 247.60 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,4-trifluoro-5-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117112589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).