4,4,4-trifluorobutan-1-olate

C4H6F3O- — CID 18451617

IUPAC4,4,4-trifluorobutan-1-olate
SMILES[O-]CCCC(F)(F)F
InChIInChI=1S/C4H6F3O/c5-4(6,7)2-1-3-8/h1-3H2/q-1
InChIKeyBMFPIPAVDUWJKK-UHFFFAOYSA-N
MW127.08 g/mol
LogP0.69
Rot. Bonds2

About 4,4,4-trifluorobutan-1-olate

4,4,4-trifluorobutan-1-olate (PubChem CID 18451617) has the molecular formula C4H6F3O- and a molecular weight of 127.08 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-1-olate.

Molecular Properties

Compound Name4,4,4-trifluorobutan-1-olate
PubChem CID18451617
Molecular FormulaC4H6F3O-
Molecular Weight127.08 g/mol
Exact Mass127.04
IUPAC Name4,4,4-trifluorobutan-1-olate
SMILES[O-]CCCC(F)(F)F
InChIInChI=1S/C4H6F3O/c5-4(6,7)2-1-3-8/h1-3H2/q-1
InChIKeyBMFPIPAVDUWJKK-UHFFFAOYSA-N
XLogP0.69
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.08
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

disodium;butan-1-olate;2,2,2-trifluoroethanolate
CID 156788904
calcium pentane-1,5-diolate
CID 141408075
1,1,6,6,6-pentafluorohexan-1-ol
CID 143019426
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
iron(3+);1,1,1-trifluoropentane
CID 161198772
1,1,1,10-tetrafluorodecane
CID 150433562
1,1,1-trifluoropentane;zinc;hydroiodide
CID 89499230
Dimethyl(4,4,4-trifluorobutyl)silane
CID 23572252
1,1,1-trifluorohexadecane
CID 15685316
6-chloro-1,1,1-trifluorohexane
CID 54556371
10,10,10-trifluorodecan-1-amine
CID 151642080
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-1-olate?
The IUPAC name of 4,4,4-trifluorobutan-1-olate (CID 18451617) is 4,4,4-trifluorobutan-1-olate.
What is the SMILES notation for 4,4,4-trifluorobutan-1-olate?
The canonical SMILES for 4,4,4-trifluorobutan-1-olate is [O-]CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutan-1-olate?
The InChIKey is BMFPIPAVDUWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3O/c5-4(6,7)2-1-3-8/h1-3H2/q-1.
What are the key properties of 4,4,4-trifluorobutan-1-olate?
4,4,4-trifluorobutan-1-olate has a molecular weight of 127.08 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-1-olate is sourced from PubChem (CID 18451617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).