2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene

C12H11F2NO2 — CID 117350084

IUPAC2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CC2)c(F)c1F
InChIInChI=1S/C12H11F2NO2/c1-17-6-8-2-3-9(11(14)10(8)13)12(4-5-12)15-7-16/h2-3H,4-6H2,1H3
InChIKeySIUAQRCCYHAJAQ-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.44
Rot. Bonds4

About 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene

2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene (PubChem CID 117350084) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene
PubChem CID117350084
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2(N=C=O)CC2)c(F)c1F
InChIInChI=1S/C12H11F2NO2/c1-17-6-8-2-3-9(11(14)10(8)13)12(4-5-12)15-7-16/h2-3H,4-6H2,1H3
InChIKeySIUAQRCCYHAJAQ-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 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene?
The IUPAC name of 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene (CID 117350084) is 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene is COCc1ccc(C2(N=C=O)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene?
The InChIKey is SIUAQRCCYHAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-17-6-8-2-3-9(11(14)10(8)13)12(4-5-12)15-7-16/h2-3H,4-6H2,1H3.
What are the key properties of 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene?
2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(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 2,3-difluoro-1-(1-isocyanatocyclopropyl)-4-(methoxymethyl)benzene is sourced from PubChem (CID 117350084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).