5,5-difluoro-3-propan-2-ylhexan-2-ol

C9H18F2O — CID 145337895

IUPAC5,5-difluoro-3-propan-2-ylhexan-2-ol
SMILESCC(C)C(CC(C)(F)F)C(C)O
InChIInChI=1S/C9H18F2O/c1-6(2)8(7(3)12)5-9(4,10)11/h6-8,12H,5H2,1-4H3
InChIKeyMWQPTWRSXYGNNE-UHFFFAOYSA-N
MW180.24 g/mol
LogP2.68
Rot. Bonds4

About 5,5-difluoro-3-propan-2-ylhexan-2-ol

5,5-difluoro-3-propan-2-ylhexan-2-ol (PubChem CID 145337895) has the molecular formula C9H18F2O and a molecular weight of 180.24 g/mol. Its IUPAC name is 5,5-difluoro-3-propan-2-ylhexan-2-ol.

Molecular Properties

Compound Name5,5-difluoro-3-propan-2-ylhexan-2-ol
PubChem CID145337895
Molecular FormulaC9H18F2O
Molecular Weight180.24 g/mol
Exact Mass180.13
IUPAC Name5,5-difluoro-3-propan-2-ylhexan-2-ol
SMILESCC(C)C(CC(C)(F)F)C(C)O
InChIInChI=1S/C9H18F2O/c1-6(2)8(7(3)12)5-9(4,10)11/h6-8,12H,5H2,1-4H3
InChIKeyMWQPTWRSXYGNNE-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-propan-2-ylhexan-2-ol?
The IUPAC name of 5,5-difluoro-3-propan-2-ylhexan-2-ol (CID 145337895) is 5,5-difluoro-3-propan-2-ylhexan-2-ol.
What is the SMILES notation for 5,5-difluoro-3-propan-2-ylhexan-2-ol?
The canonical SMILES for 5,5-difluoro-3-propan-2-ylhexan-2-ol is CC(C)C(CC(C)(F)F)C(C)O.
What is the InChIKey of 5,5-difluoro-3-propan-2-ylhexan-2-ol?
The InChIKey is MWQPTWRSXYGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O/c1-6(2)8(7(3)12)5-9(4,10)11/h6-8,12H,5H2,1-4H3.
What are the key properties of 5,5-difluoro-3-propan-2-ylhexan-2-ol?
5,5-difluoro-3-propan-2-ylhexan-2-ol has a molecular weight of 180.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-propan-2-ylhexan-2-ol is sourced from PubChem (CID 145337895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).