1,1,4-trifluoro-2-methoxybutane

C5H9F3O — CID 54469512

IUPAC1,1,4-trifluoro-2-methoxybutane
SMILESCOC(CCF)C(F)F
InChIInChI=1S/C5H9F3O/c1-9-4(2-3-6)5(7)8/h4-5H,2-3H2,1H3
InChIKeyXHHNTSLKKAAEHW-UHFFFAOYSA-N
MW142.12 g/mol
LogP1.63
Rot. Bonds4

About 1,1,4-trifluoro-2-methoxybutane

1,1,4-trifluoro-2-methoxybutane (PubChem CID 54469512) has the molecular formula C5H9F3O and a molecular weight of 142.12 g/mol. Its IUPAC name is 1,1,4-trifluoro-2-methoxybutane.

Molecular Properties

Compound Name1,1,4-trifluoro-2-methoxybutane
PubChem CID54469512
Molecular FormulaC5H9F3O
Molecular Weight142.12 g/mol
Exact Mass142.06
IUPAC Name1,1,4-trifluoro-2-methoxybutane
SMILESCOC(CCF)C(F)F
InChIInChI=1S/C5H9F3O/c1-9-4(2-3-6)5(7)8/h4-5H,2-3H2,1H3
InChIKeyXHHNTSLKKAAEHW-UHFFFAOYSA-N
XLogP1.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluoro-2-methoxybutane?
The IUPAC name of 1,1,4-trifluoro-2-methoxybutane (CID 54469512) is 1,1,4-trifluoro-2-methoxybutane.
What is the SMILES notation for 1,1,4-trifluoro-2-methoxybutane?
The canonical SMILES for 1,1,4-trifluoro-2-methoxybutane is COC(CCF)C(F)F.
What is the InChIKey of 1,1,4-trifluoro-2-methoxybutane?
The InChIKey is XHHNTSLKKAAEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O/c1-9-4(2-3-6)5(7)8/h4-5H,2-3H2,1H3.
What are the key properties of 1,1,4-trifluoro-2-methoxybutane?
1,1,4-trifluoro-2-methoxybutane has a molecular weight of 142.12 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluoro-2-methoxybutane is sourced from PubChem (CID 54469512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).