(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol

C13H27F3O2 — CID 167671354

IUPAC(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol
SMILESCC(C)(C)[C@H](O)C(F)F.CC(F)[C@H](O)C(C)(C)C
InChIInChI=1S/C7H15FO.C6H12F2O/c1-5(8)6(9)7(2,3)4;1-6(2,3)4(9)5(7)8/h5-6,9H,1-4H3;4-5,9H,1-3H3/t5?,6-;4-/m01/s1
InChIKeyUDTRRDSLGYFOSZ-ZFUPRMNGSA-N
MW272.35 g/mol
LogP3.41
Rot. Bonds2

About (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol

(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol (PubChem CID 167671354) has the molecular formula C13H27F3O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol.

Molecular Properties

Compound Name(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol
PubChem CID167671354
Molecular FormulaC13H27F3O2
Molecular Weight272.35 g/mol
Exact Mass272.20
IUPAC Name(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol
SMILESCC(C)(C)[C@H](O)C(F)F.CC(F)[C@H](O)C(C)(C)C
InChIInChI=1S/C7H15FO.C6H12F2O/c1-5(8)6(9)7(2,3)4;1-6(2,3)4(9)5(7)8/h5-6,9H,1-4H3;4-5,9H,1-3H3/t5?,6-;4-/m01/s1
InChIKeyUDTRRDSLGYFOSZ-ZFUPRMNGSA-N
XLogP3.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol?
The IUPAC name of (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol (CID 167671354) is (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol.
What is the SMILES notation for (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol?
The canonical SMILES for (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol is CC(C)(C)[C@H](O)C(F)F.CC(F)[C@H](O)C(C)(C)C.
What is the InChIKey of (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol?
The InChIKey is UDTRRDSLGYFOSZ-ZFUPRMNGSA-N. The full InChI is InChI=1S/C7H15FO.C6H12F2O/c1-5(8)6(9)7(2,3)4;1-6(2,3)4(9)5(7)8/h5-6,9H,1-4H3;4-5,9H,1-3H3/t5?,6-;4-/m01/s1.
What are the key properties of (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol?
(2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol has a molecular weight of 272.35 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-difluoro-3,3-dimethylbutan-2-ol;(3R)-4-fluoro-2,2-dimethylpentan-3-ol is sourced from PubChem (CID 167671354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).