fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane

C9H17F5O2 — CID 54385801

IUPACfluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane
SMILESCCCCOC(C)(OCF)C(F)(F)F.CF
InChIInChI=1S/C8H14F4O2.CH3F/c1-3-4-5-13-7(2,14-6-9)8(10,11)12;1-2/h3-6H2,1-2H3;1H3
InChIKeyVDDKRAYPBVXGPM-UHFFFAOYSA-N
MW252.22 g/mol
LogP3.61
Rot. Bonds6

About fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane

fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane (PubChem CID 54385801) has the molecular formula C9H17F5O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane.

Molecular Properties

Compound Namefluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane
PubChem CID54385801
Molecular FormulaC9H17F5O2
Molecular Weight252.22 g/mol
Exact Mass252.11
IUPAC Namefluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane
SMILESCCCCOC(C)(OCF)C(F)(F)F.CF
InChIInChI=1S/C8H14F4O2.CH3F/c1-3-4-5-13-7(2,14-6-9)8(10,11)12;1-2/h3-6H2,1-2H3;1H3
InChIKeyVDDKRAYPBVXGPM-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane?
The IUPAC name of fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane (CID 54385801) is fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane.
What is the SMILES notation for fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane?
The canonical SMILES for fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane is CCCCOC(C)(OCF)C(F)(F)F.CF.
What is the InChIKey of fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane?
The InChIKey is VDDKRAYPBVXGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4O2.CH3F/c1-3-4-5-13-7(2,14-6-9)8(10,11)12;1-2/h3-6H2,1-2H3;1H3.
What are the key properties of fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane?
fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane has a molecular weight of 252.22 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;1-[1,1,1-trifluoro-2-(fluoromethoxy)propan-2-yl]oxybutane is sourced from PubChem (CID 54385801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).