2,4-dichloro-1,3-difluoro-5-isocyanatobenzene

C7HCl2F2NO — CID 169352506

IUPAC2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
SMILESO=C=Nc1cc(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C7HCl2F2NO/c8-5-3(10)1-4(12-2-13)6(9)7(5)11/h1H
InChIKeyBNUSGCLQCJEHJU-UHFFFAOYSA-N
MW223.99 g/mol
LogP3.24
Rot. Bonds1

About 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene

2,4-dichloro-1,3-difluoro-5-isocyanatobenzene (PubChem CID 169352506) has the molecular formula C7HCl2F2NO and a molecular weight of 223.99 g/mol. Its IUPAC name is 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene.

Molecular Properties

Compound Name2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
PubChem CID169352506
Molecular FormulaC7HCl2F2NO
Molecular Weight223.99 g/mol
Exact Mass222.94
IUPAC Name2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
SMILESO=C=Nc1cc(F)c(Cl)c(F)c1Cl
InChIInChI=1S/C7HCl2F2NO/c8-5-3(10)1-4(12-2-13)6(9)7(5)11/h1H
InChIKeyBNUSGCLQCJEHJU-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.99
LogP ≤ 53.24
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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Related Compounds

2-chloro-1-isocyanato-3,5-bis(trifluoromethyl)benzene
CID 71418982
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684
1-chloro-2,3-difluoro-5-isocyanatobenzene
CID 19612345
1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
4-chloro-2-fluoro-5-isocyanatobenzoic acid
CID 169353317
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
2-(3-fluoro-4-isocyanatophenyl)acetonitrile
CID 169354090
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
CID 87989114
4-ethynyl-2-fluoro-1-isocyanatobenzene
CID 169354959
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
CID 21286621

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene?
The IUPAC name of 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene (CID 169352506) is 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene.
What is the SMILES notation for 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene?
The canonical SMILES for 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene is O=C=Nc1cc(F)c(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene?
The InChIKey is BNUSGCLQCJEHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl2F2NO/c8-5-3(10)1-4(12-2-13)6(9)7(5)11/h1H.
What are the key properties of 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene?
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene has a molecular weight of 223.99 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1,3-difluoro-5-isocyanatobenzene is sourced from PubChem (CID 169352506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).