[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea

C13H18FN3O2 — CID 168532114

IUPAC[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea
SMILESCCC(C)OCc1ccc(C=NNC(N)=O)cc1F
InChIInChI=1S/C13H18FN3O2/c1-3-9(2)19-8-11-5-4-10(6-12(11)14)7-16-17-13(15)18/h4-7,9H,3,8H2,1-2H3,(H3,15,17,18)
InChIKeyQKMGFRTYIWQPMK-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.14
Rot. Bonds6

About [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea

[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea (PubChem CID 168532114) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea
PubChem CID168532114
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea
SMILESCCC(C)OCc1ccc(C=NNC(N)=O)cc1F
InChIInChI=1S/C13H18FN3O2/c1-3-9(2)19-8-11-5-4-10(6-12(11)14)7-16-17-13(15)18/h4-7,9H,3,8H2,1-2H3,(H3,15,17,18)
InChIKeyQKMGFRTYIWQPMK-UHFFFAOYSA-N
XLogP2.14
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea?
The IUPAC name of [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea (CID 168532114) is [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea.
What is the SMILES notation for [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea?
The canonical SMILES for [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea is CCC(C)OCc1ccc(C=NNC(N)=O)cc1F.
What is the InChIKey of [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea?
The InChIKey is QKMGFRTYIWQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-9(2)19-8-11-5-4-10(6-12(11)14)7-16-17-13(15)18/h4-7,9H,3,8H2,1-2H3,(H3,15,17,18).
What are the key properties of [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea?
[[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea has a molecular weight of 267.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(butan-2-yloxymethyl)-3-fluorophenyl]methylideneamino]urea is sourced from PubChem (CID 168532114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).