1,1,1-trifluorobutane-2,2-diol

C4H7F3O2 — CID 88530632

IUPAC1,1,1-trifluorobutane-2,2-diol
SMILESCCC(O)(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c1-2-3(8,9)4(5,6)7/h8-9H,2H2,1H3
InChIKeyXMYOOWIXLNRBNK-UHFFFAOYSA-N
MW144.09 g/mol
LogP0.64
Rot. Bonds1

About 1,1,1-trifluorobutane-2,2-diol

1,1,1-trifluorobutane-2,2-diol (PubChem CID 88530632) has the molecular formula C4H7F3O2 and a molecular weight of 144.09 g/mol. Its IUPAC name is 1,1,1-trifluorobutane-2,2-diol.

Molecular Properties

Compound Name1,1,1-trifluorobutane-2,2-diol
PubChem CID88530632
Molecular FormulaC4H7F3O2
Molecular Weight144.09 g/mol
Exact Mass144.04
IUPAC Name1,1,1-trifluorobutane-2,2-diol
SMILESCCC(O)(O)C(F)(F)F
InChIInChI=1S/C4H7F3O2/c1-2-3(8,9)4(5,6)7/h8-9H,2H2,1H3
InChIKeyXMYOOWIXLNRBNK-UHFFFAOYSA-N
XLogP0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.09
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutane-2,2-diol?
The IUPAC name of 1,1,1-trifluorobutane-2,2-diol (CID 88530632) is 1,1,1-trifluorobutane-2,2-diol.
What is the SMILES notation for 1,1,1-trifluorobutane-2,2-diol?
The canonical SMILES for 1,1,1-trifluorobutane-2,2-diol is CCC(O)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutane-2,2-diol?
The InChIKey is XMYOOWIXLNRBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2/c1-2-3(8,9)4(5,6)7/h8-9H,2H2,1H3.
What are the key properties of 1,1,1-trifluorobutane-2,2-diol?
1,1,1-trifluorobutane-2,2-diol has a molecular weight of 144.09 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutane-2,2-diol is sourced from PubChem (CID 88530632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).