N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine

C13H14F2N2O2 — CID 118459571

IUPACN-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine
SMILESCCC(C)=NOCc1c(N=C=O)cccc1C(F)F
InChIInChI=1S/C13H14F2N2O2/c1-3-9(2)17-19-7-11-10(13(14)15)5-4-6-12(11)16-8-18/h4-6,13H,3,7H2,1-2H3
InChIKeyBMKZCCHJORISQS-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.89
Rot. Bonds6

About N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine

N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine (PubChem CID 118459571) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine.

Molecular Properties

Compound NameN-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine
PubChem CID118459571
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC NameN-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine
SMILESCCC(C)=NOCc1c(N=C=O)cccc1C(F)F
InChIInChI=1S/C13H14F2N2O2/c1-3-9(2)17-19-7-11-10(13(14)15)5-4-6-12(11)16-8-18/h4-6,13H,3,7H2,1-2H3
InChIKeyBMKZCCHJORISQS-UHFFFAOYSA-N
XLogP3.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine?
The IUPAC name of N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine (CID 118459571) is N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine.
What is the SMILES notation for N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine?
The canonical SMILES for N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine is CCC(C)=NOCc1c(N=C=O)cccc1C(F)F.
What is the InChIKey of N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine?
The InChIKey is BMKZCCHJORISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-3-9(2)17-19-7-11-10(13(14)15)5-4-6-12(11)16-8-18/h4-6,13H,3,7H2,1-2H3.
What are the key properties of N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine?
N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine has a molecular weight of 268.26 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethyl)-6-isocyanatophenyl]methoxy]butan-2-imine is sourced from PubChem (CID 118459571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).