4-(2-fluoropropan-2-yl)-4-isocyanooxane

C9H14FNO — CID 84765994

IUPAC4-(2-fluoropropan-2-yl)-4-isocyanooxane
SMILES[C-]#[N+]C1(C(C)(C)F)CCOCC1
InChIInChI=1S/C9H14FNO/c1-8(2,10)9(11-3)4-6-12-7-5-9/h4-7H2,1-2H3
InChIKeyMALMREINSQJFJK-UHFFFAOYSA-N
MW171.21 g/mol
LogP2.20
Rot. Bonds1

About 4-(2-fluoropropan-2-yl)-4-isocyanooxane

4-(2-fluoropropan-2-yl)-4-isocyanooxane (PubChem CID 84765994) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)-4-isocyanooxane.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)-4-isocyanooxane
PubChem CID84765994
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name4-(2-fluoropropan-2-yl)-4-isocyanooxane
SMILES[C-]#[N+]C1(C(C)(C)F)CCOCC1
InChIInChI=1S/C9H14FNO/c1-8(2,10)9(11-3)4-6-12-7-5-9/h4-7H2,1-2H3
InChIKeyMALMREINSQJFJK-UHFFFAOYSA-N
XLogP2.20
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)-4-isocyanooxane?
The IUPAC name of 4-(2-fluoropropan-2-yl)-4-isocyanooxane (CID 84765994) is 4-(2-fluoropropan-2-yl)-4-isocyanooxane.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)-4-isocyanooxane?
The canonical SMILES for 4-(2-fluoropropan-2-yl)-4-isocyanooxane is [C-]#[N+]C1(C(C)(C)F)CCOCC1.
What is the InChIKey of 4-(2-fluoropropan-2-yl)-4-isocyanooxane?
The InChIKey is MALMREINSQJFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c1-8(2,10)9(11-3)4-6-12-7-5-9/h4-7H2,1-2H3.
What are the key properties of 4-(2-fluoropropan-2-yl)-4-isocyanooxane?
4-(2-fluoropropan-2-yl)-4-isocyanooxane has a molecular weight of 171.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)-4-isocyanooxane is sourced from PubChem (CID 84765994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).