1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene

C11H9F2NO — CID 117298200

IUPAC1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
SMILESCc1cc(C2(N=C=O)CC2)c(F)cc1F
InChIInChI=1S/C11H9F2NO/c1-7-4-8(10(13)5-9(7)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyLORFWHBQYBLNCD-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.60
Rot. Bonds2

About 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene

1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene (PubChem CID 117298200) has the molecular formula C11H9F2NO and a molecular weight of 209.19 g/mol. Its IUPAC name is 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene.

Molecular Properties

Compound Name1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
PubChem CID117298200
Molecular FormulaC11H9F2NO
Molecular Weight209.19 g/mol
Exact Mass209.07
IUPAC Name1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
SMILESCc1cc(C2(N=C=O)CC2)c(F)cc1F
InChIInChI=1S/C11H9F2NO/c1-7-4-8(10(13)5-9(7)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3
InChIKeyLORFWHBQYBLNCD-UHFFFAOYSA-N
XLogP2.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.60
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

5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The IUPAC name of 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene (CID 117298200) is 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene.
What is the SMILES notation for 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The canonical SMILES for 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene is Cc1cc(C2(N=C=O)CC2)c(F)cc1F.
What is the InChIKey of 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
The InChIKey is LORFWHBQYBLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c1-7-4-8(10(13)5-9(7)12)11(2-3-11)14-6-15/h4-5H,2-3H2,1H3.
What are the key properties of 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene?
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene has a molecular weight of 209.19 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene is sourced from PubChem (CID 117298200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).