1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene

C11H8ClF2NO — CID 117361038

IUPAC1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)cc2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-8-5-9(13)7(4-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2
InChIKeyFTWIDUGDZJHSKT-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.33
Rot. Bonds2

About 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene

1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene (PubChem CID 117361038) has the molecular formula C11H8ClF2NO and a molecular weight of 243.64 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene
PubChem CID117361038
Molecular FormulaC11H8ClF2NO
Molecular Weight243.64 g/mol
Exact Mass243.03
IUPAC Name1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)cc2F)CCC1
InChIInChI=1S/C11H8ClF2NO/c12-8-5-9(13)7(4-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2
InChIKeyFTWIDUGDZJHSKT-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 53.33
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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Related Compounds

1-Chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
Benzene, 1-chloro-4-(1-chloro-2,2,2-trifluoro-1-isocyanatoethyl)-
CID 12236292
1-Chloro-4-(2,2,2-trifluoro-1,1-diisocyanatoethyl)benzene
CID 85896043
1-Chloro-4-[difluoro(isocyanato)methyl]benzene
CID 14087396
1-(4-Chloro-2-fluorophenyl)cyclobutan-1-amine
CID 83412500
1-Chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117280286
1-Chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82078138
1-Chloro-3-fluoro-2-(2-isocyanatopropan-2-yl)benzene
CID 82078368
1-Chloro-3-fluoro-2-(1-isocyanatocyclopentyl)benzene
CID 82084405
1-Chloro-3-fluoro-2-(1-isocyanatocyclohexyl)benzene
CID 82088315
1-(4-Chloro-3-fluorophenyl)cyclobutanamine
CID 82607558
4-Chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene
CID 83403224

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene (CID 117361038) is 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cc(F)c(Cl)cc2F)CCC1.
What is the InChIKey of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene?
The InChIKey is FTWIDUGDZJHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO/c12-8-5-9(13)7(4-10(8)14)11(15-6-16)2-1-3-11/h4-5H,1-3H2.
What are the key properties of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene?
1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene has a molecular weight of 243.64 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-difluoro-4-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117361038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).