1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene

C8H4ClF2NO — CID 117292136

IUPAC1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H4ClF2NO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2
InChIKeyJIDHILCFXOQYBN-UHFFFAOYSA-N
MW203.57 g/mol
LogP2.45
Rot. Bonds2

About 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene

1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene (PubChem CID 117292136) has the molecular formula C8H4ClF2NO and a molecular weight of 203.57 g/mol. Its IUPAC name is 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene
PubChem CID117292136
Molecular FormulaC8H4ClF2NO
Molecular Weight203.57 g/mol
Exact Mass202.99
IUPAC Name1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H4ClF2NO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2
InChIKeyJIDHILCFXOQYBN-UHFFFAOYSA-N
XLogP2.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-2,4-difluoro-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene (CID 117292136) is 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene is O=C=NCc1c(F)ccc(Cl)c1F.
What is the InChIKey of 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene?
The InChIKey is JIDHILCFXOQYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO/c9-6-1-2-7(10)5(8(6)11)3-12-4-13/h1-2H,3H2.
What are the key properties of 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene?
1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene has a molecular weight of 203.57 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-difluoro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 117292136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).