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

C10H6ClF2NO — CID 84793118

IUPAC1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)cc2F)CC1
InChIInChI=1S/C10H6ClF2NO/c11-7-4-8(12)6(3-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyIDIHTARTUXWFGF-UHFFFAOYSA-N
MW229.61 g/mol
LogP2.94
Rot. Bonds2

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

1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene (PubChem CID 84793118) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene
PubChem CID84793118
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(F)c(Cl)cc2F)CC1
InChIInChI=1S/C10H6ClF2NO/c11-7-4-8(12)6(3-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2
InChIKeyIDIHTARTUXWFGF-UHFFFAOYSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 52.94
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-Chloro-2-fluoro-4-(isocyanatomethyl)benzene
CID 117280286
1-Chloro-4-(1-fluoro-2-isocyanatocyclopropyl)benzene
CID 117679058
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
4-Chloro-1-fluoro-2-(2-isocyanatopropan-2-yl)benzene
CID 83403224
1,2-Difluoro-3-(1-isocyanatocyclopropyl)benzene
CID 83412542

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene (CID 84793118) is 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(F)c(Cl)cc2F)CC1.
What is the InChIKey of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene?
The InChIKey is IDIHTARTUXWFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c11-7-4-8(12)6(3-9(7)13)10(1-2-10)14-5-15/h3-4H,1-2H2.
What are the key properties of 1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene?
1-chloro-2,5-difluoro-4-(1-isocyanatocyclopropyl)benzene has a molecular weight of 229.61 g/mol, XLogP of 2.94, 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-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 84793118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).