2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene

C12H11F2NO — CID 84788887

IUPAC2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
SMILESCc1cc(C)c(F)c(C2(N=C=O)CC2)c1F
InChIInChI=1S/C12H11F2NO/c1-7-5-8(2)11(14)9(10(7)13)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3
InChIKeyMJJZOELBKZQECM-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.91
Rot. Bonds2

About 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene

2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene (PubChem CID 84788887) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene.

Molecular Properties

Compound Name2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
PubChem CID84788887
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
SMILESCc1cc(C)c(F)c(C2(N=C=O)CC2)c1F
InChIInChI=1S/C12H11F2NO/c1-7-5-8(2)11(14)9(10(7)13)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3
InChIKeyMJJZOELBKZQECM-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.91
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'}

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Related Compounds

1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
1-(1-isocyanatocyclopropyl)-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117360112
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
2-bromo-4-(1-isocyanatocyclopropyl)-3,5-dimethylphenol
CID 117452981
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
4-fluoro-3-(1-isocyanatocyclobutyl)-5-methylphenol
CID 117315380
1-fluoro-3-(1-isocyanatocyclopropyl)-4,5-dimethoxy-2,6-dimethylbenzene
CID 117416864
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene?
The IUPAC name of 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene (CID 84788887) is 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene.
What is the SMILES notation for 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene?
The canonical SMILES for 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene is Cc1cc(C)c(F)c(C2(N=C=O)CC2)c1F.
What is the InChIKey of 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene?
The InChIKey is MJJZOELBKZQECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-7-5-8(2)11(14)9(10(7)13)12(3-4-12)15-6-16/h5H,3-4H2,1-2H3.
What are the key properties of 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene?
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene has a molecular weight of 223.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene is sourced from PubChem (CID 84788887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).