3-(trifluoromethyl)heptane-3,5-diol

C8H15F3O2 — CID 22887510

IUPAC3-(trifluoromethyl)heptane-3,5-diol
SMILESCCC(O)CC(O)(CC)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-3-6(12)5-7(13,4-2)8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeySFMKHNORBPRLEB-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.85
Rot. Bonds4

About 3-(trifluoromethyl)heptane-3,5-diol

3-(trifluoromethyl)heptane-3,5-diol (PubChem CID 22887510) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)heptane-3,5-diol.

Molecular Properties

Compound Name3-(trifluoromethyl)heptane-3,5-diol
PubChem CID22887510
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name3-(trifluoromethyl)heptane-3,5-diol
SMILESCCC(O)CC(O)(CC)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-3-6(12)5-7(13,4-2)8(9,10)11/h6,12-13H,3-5H2,1-2H3
InChIKeySFMKHNORBPRLEB-UHFFFAOYSA-N
XLogP1.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)heptane-3,5-diol?
The IUPAC name of 3-(trifluoromethyl)heptane-3,5-diol (CID 22887510) is 3-(trifluoromethyl)heptane-3,5-diol.
What is the SMILES notation for 3-(trifluoromethyl)heptane-3,5-diol?
The canonical SMILES for 3-(trifluoromethyl)heptane-3,5-diol is CCC(O)CC(O)(CC)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)heptane-3,5-diol?
The InChIKey is SFMKHNORBPRLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-3-6(12)5-7(13,4-2)8(9,10)11/h6,12-13H,3-5H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)heptane-3,5-diol?
3-(trifluoromethyl)heptane-3,5-diol has a molecular weight of 200.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)heptane-3,5-diol is sourced from PubChem (CID 22887510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).