1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol

C9H17F3O2 — CID 79423648

IUPAC1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol
SMILESCC(C)C(CC(O)C(F)(F)F)C(C)O
InChIInChI=1S/C9H17F3O2/c1-5(2)7(6(3)13)4-8(14)9(10,11)12/h5-8,13-14H,4H2,1-3H3
InChIKeyPGCAGHFSOPFRDD-UHFFFAOYSA-N
MW214.23 g/mol
LogP1.95
Rot. Bonds4

About 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol

1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol (PubChem CID 79423648) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol
PubChem CID79423648
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol
SMILESCC(C)C(CC(O)C(F)(F)F)C(C)O
InChIInChI=1S/C9H17F3O2/c1-5(2)7(6(3)13)4-8(14)9(10,11)12/h5-8,13-14H,4H2,1-3H3
InChIKeyPGCAGHFSOPFRDD-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol?
The IUPAC name of 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol (CID 79423648) is 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol.
What is the SMILES notation for 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol?
The canonical SMILES for 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol is CC(C)C(CC(O)C(F)(F)F)C(C)O.
What is the InChIKey of 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol?
The InChIKey is PGCAGHFSOPFRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-5(2)7(6(3)13)4-8(14)9(10,11)12/h5-8,13-14H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol?
1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol has a molecular weight of 214.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol is sourced from PubChem (CID 79423648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).