1-chloro-4-[difluoro(isocyanato)methyl]benzene

C8H4ClF2NO — CID 14087396

IUPAC1-chloro-4-[difluoro(isocyanato)methyl]benzene
SMILESO=C=NC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2NO/c9-7-3-1-6(2-4-7)8(10,11)12-5-13/h1-4H
InChIKeyPPOFOVCZXYWHSQ-UHFFFAOYSA-N
MW203.58 g/mol
LogP2.73
Rot. Bonds2

About 1-chloro-4-[difluoro(isocyanato)methyl]benzene

1-chloro-4-[difluoro(isocyanato)methyl]benzene (PubChem CID 14087396) has the molecular formula C8H4ClF2NO and a molecular weight of 203.58 g/mol. Its IUPAC name is 1-chloro-4-[difluoro(isocyanato)methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[difluoro(isocyanato)methyl]benzene
PubChem CID14087396
Molecular FormulaC8H4ClF2NO
Molecular Weight203.58 g/mol
Exact Mass202.99
IUPAC Name1-chloro-4-[difluoro(isocyanato)methyl]benzene
SMILESO=C=NC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF2NO/c9-7-3-1-6(2-4-7)8(10,11)12-5-13/h1-4H
InChIKeyPPOFOVCZXYWHSQ-UHFFFAOYSA-N
XLogP2.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 52.73
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[difluoro(isocyanato)methyl]benzene?
The IUPAC name of 1-chloro-4-[difluoro(isocyanato)methyl]benzene (CID 14087396) is 1-chloro-4-[difluoro(isocyanato)methyl]benzene.
What is the SMILES notation for 1-chloro-4-[difluoro(isocyanato)methyl]benzene?
The canonical SMILES for 1-chloro-4-[difluoro(isocyanato)methyl]benzene is O=C=NC(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[difluoro(isocyanato)methyl]benzene?
The InChIKey is PPOFOVCZXYWHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO/c9-7-3-1-6(2-4-7)8(10,11)12-5-13/h1-4H.
What are the key properties of 1-chloro-4-[difluoro(isocyanato)methyl]benzene?
1-chloro-4-[difluoro(isocyanato)methyl]benzene has a molecular weight of 203.58 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[difluoro(isocyanato)methyl]benzene is sourced from PubChem (CID 14087396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).