1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene

C12H11F2NO2 — CID 117350085

IUPAC1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(C2(N=C=O)CC2)cc1F
InChIInChI=1S/C12H11F2NO2/c1-17-6-9-10(13)4-8(5-11(9)14)12(2-3-12)15-7-16/h4-5H,2-3,6H2,1H3
InChIKeyUAFRNOSZNSZYKN-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.44
Rot. Bonds4

About 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene

1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene (PubChem CID 117350085) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
PubChem CID117350085
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene
SMILESCOCc1c(F)cc(C2(N=C=O)CC2)cc1F
InChIInChI=1S/C12H11F2NO2/c1-17-6-9-10(13)4-8(5-11(9)14)12(2-3-12)15-7-16/h4-5H,2-3,6H2,1H3
InChIKeyUAFRNOSZNSZYKN-UHFFFAOYSA-N
XLogP2.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The IUPAC name of 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene (CID 117350085) is 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The canonical SMILES for 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene is COCc1c(F)cc(C2(N=C=O)CC2)cc1F.
What is the InChIKey of 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
The InChIKey is UAFRNOSZNSZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-17-6-9-10(13)4-8(5-11(9)14)12(2-3-12)15-7-16/h4-5H,2-3,6H2,1H3.
What are the key properties of 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene?
1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene has a molecular weight of 239.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-(1-isocyanatocyclopropyl)-2-(methoxymethyl)benzene is sourced from PubChem (CID 117350085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).