5,5,5-trifluoropentane-1,4-diol

C5H9F3O2 — CID 12626885

IUPAC5,5,5-trifluoropentane-1,4-diol
SMILESOCCCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)4(10)2-1-3-9/h4,9-10H,1-3H2
InChIKeyARGGSVKRPRXVPG-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.68
Rot. Bonds3

About 5,5,5-trifluoropentane-1,4-diol

5,5,5-trifluoropentane-1,4-diol (PubChem CID 12626885) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 5,5,5-trifluoropentane-1,4-diol.

Molecular Properties

Compound Name5,5,5-trifluoropentane-1,4-diol
PubChem CID12626885
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name5,5,5-trifluoropentane-1,4-diol
SMILESOCCCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)4(10)2-1-3-9/h4,9-10H,1-3H2
InChIKeyARGGSVKRPRXVPG-UHFFFAOYSA-N
XLogP0.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,5,5-Trifluoropentan-1-ol
CID 2769672
5,5,5-Trifluoropentan-2-ol
CID 13620753
5,5-Difluoropentan-1-ol
CID 54441300
4,4-Difluoropentan-2-ol
CID 54493083
1,1-Difluoropentan-2-ol
CID 80611194
3,3-Difluoropentan-2-ol
CID 87688066
4,4,5-Trifluoropentan-1-ol
CID 88956810
4,5,5-Trifluoropentan-1-ol
CID 155522570
4,4,5,5,5-Pentafluoropentane-1,3-diol
CID 14242145
2,2-Difluorobutane-1,4-diol
CID 13935577
6,6,6-Trifluorohexan-2-ol
CID 57165798
3,3-Difluorocyclopentan-1-ol
CID 57768850

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoropentane-1,4-diol?
The IUPAC name of 5,5,5-trifluoropentane-1,4-diol (CID 12626885) is 5,5,5-trifluoropentane-1,4-diol.
What is the SMILES notation for 5,5,5-trifluoropentane-1,4-diol?
The canonical SMILES for 5,5,5-trifluoropentane-1,4-diol is OCCCC(O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoropentane-1,4-diol?
The InChIKey is ARGGSVKRPRXVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c6-5(7,8)4(10)2-1-3-9/h4,9-10H,1-3H2.
What are the key properties of 5,5,5-trifluoropentane-1,4-diol?
5,5,5-trifluoropentane-1,4-diol has a molecular weight of 158.12 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoropentane-1,4-diol is sourced from PubChem (CID 12626885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).