1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene

C10H4ClF4NO — CID 117112595

IUPAC1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C10H4ClF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyNLUIIBAALWQRJA-UHFFFAOYSA-N
MW265.59 g/mol
LogP3.22
Rot. Bonds2

About 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene

1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 117112595) has the molecular formula C10H4ClF4NO and a molecular weight of 265.59 g/mol. Its IUPAC name is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID117112595
Molecular FormulaC10H4ClF4NO
Molecular Weight265.59 g/mol
Exact Mass264.99
IUPAC Name1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CC1
InChIInChI=1S/C10H4ClF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2
InChIKeyNLUIIBAALWQRJA-UHFFFAOYSA-N
XLogP3.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.59
LogP ≤ 53.22
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 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene (CID 117112595) is 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(F)c(F)c(Cl)c(F)c2F)CC1.
What is the InChIKey of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is NLUIIBAALWQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF4NO/c11-5-8(14)6(12)4(7(13)9(5)15)10(1-2-10)16-3-17/h1-2H2.
What are the key properties of 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene?
1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 265.59 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,5,6-tetrafluoro-4-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117112595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).