2,2-bis(trifluoromethyl)butane-1,4-diol

C6H8F6O2 — CID 117062728

IUPAC2,2-bis(trifluoromethyl)butane-1,4-diol
SMILESOCCC(CO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O2/c7-5(8,9)4(3-14,1-2-13)6(10,11)12/h13-14H,1-3H2
InChIKeyOAFXGEFVFGKPKX-UHFFFAOYSA-N
MW226.12 g/mol
LogP1.47
Rot. Bonds3

About 2,2-bis(trifluoromethyl)butane-1,4-diol

2,2-bis(trifluoromethyl)butane-1,4-diol (PubChem CID 117062728) has the molecular formula C6H8F6O2 and a molecular weight of 226.12 g/mol. Its IUPAC name is 2,2-bis(trifluoromethyl)butane-1,4-diol.

Molecular Properties

Compound Name2,2-bis(trifluoromethyl)butane-1,4-diol
PubChem CID117062728
Molecular FormulaC6H8F6O2
Molecular Weight226.12 g/mol
Exact Mass226.04
IUPAC Name2,2-bis(trifluoromethyl)butane-1,4-diol
SMILESOCCC(CO)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O2/c7-5(8,9)4(3-14,1-2-13)6(10,11)12/h13-14H,1-3H2
InChIKeyOAFXGEFVFGKPKX-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-2-(trifluoromethyl)butane-1,4-diol
CID 21297508
2-ethyl-3,3-difluoro-2-(trifluoromethyl)pentan-1-ol
CID 87318533
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecan-1-ol
CID 87061527
3,4,4,4-tetrafluoro-3-methylbutan-1-ol
CID 142168875
2,2,3,3,4,4-hexafluorohexane-1,6-diol
CID 176905212
2-bromo-2,3,3,3-tetrafluoropropan-1-ol
CID 13327478
3,3,5,5-tetrafluoroheptane-1,7-diol
CID 158492459
3,3-difluoro-4,4-dimethylpentan-1-ol
CID 105429698
(2S)-2-amino-3,3,3-trifluoro-2-methylpropan-1-ol
CID 96565633
2-(hydroxymethyl)-2,3,3-trimethylpentane-1,5-diol
CID 175377190
sodium;hydride;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 175519012
3,3,4,4-tetrafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butan-1-ol
CID 131727974

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(trifluoromethyl)butane-1,4-diol?
The IUPAC name of 2,2-bis(trifluoromethyl)butane-1,4-diol (CID 117062728) is 2,2-bis(trifluoromethyl)butane-1,4-diol.
What is the SMILES notation for 2,2-bis(trifluoromethyl)butane-1,4-diol?
The canonical SMILES for 2,2-bis(trifluoromethyl)butane-1,4-diol is OCCC(CO)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2-bis(trifluoromethyl)butane-1,4-diol?
The InChIKey is OAFXGEFVFGKPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O2/c7-5(8,9)4(3-14,1-2-13)6(10,11)12/h13-14H,1-3H2.
What are the key properties of 2,2-bis(trifluoromethyl)butane-1,4-diol?
2,2-bis(trifluoromethyl)butane-1,4-diol has a molecular weight of 226.12 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(trifluoromethyl)butane-1,4-diol is sourced from PubChem (CID 117062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).