[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate

C12H13FN2O2 — CID 135190364

IUPAC[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate
SMILESCCC(C)=NOCc1c(F)cccc1OC#N
InChIInChI=1S/C12H13FN2O2/c1-3-9(2)15-17-7-10-11(13)5-4-6-12(10)16-8-14/h4-6H,3,7H2,1-2H3
InChIKeyMGGKFIRMZZWIQV-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.99
Rot. Bonds5

About [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate

[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate (PubChem CID 135190364) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate.

Molecular Properties

Compound Name[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate
PubChem CID135190364
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate
SMILESCCC(C)=NOCc1c(F)cccc1OC#N
InChIInChI=1S/C12H13FN2O2/c1-3-9(2)15-17-7-10-11(13)5-4-6-12(10)16-8-14/h4-6H,3,7H2,1-2H3
InChIKeyMGGKFIRMZZWIQV-UHFFFAOYSA-N
XLogP2.99
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate?
The IUPAC name of [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate (CID 135190364) is [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate.
What is the SMILES notation for [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate?
The canonical SMILES for [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate is CCC(C)=NOCc1c(F)cccc1OC#N.
What is the InChIKey of [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate?
The InChIKey is MGGKFIRMZZWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-3-9(2)15-17-7-10-11(13)5-4-6-12(10)16-8-14/h4-6H,3,7H2,1-2H3.
What are the key properties of [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate?
[2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate has a molecular weight of 236.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(butan-2-ylideneamino)oxymethyl]-3-fluorophenyl] cyanate is sourced from PubChem (CID 135190364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).