1,1,1-trifluoro-2-hydroxynonan-4-one

C9H15F3O2 — CID 19931539

IUPAC1,1,1-trifluoro-2-hydroxynonan-4-one
SMILESCCCCCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-3-4-5-7(13)6-8(14)9(10,11)12/h8,14H,2-6H2,1H3
InChIKeyWTXMEUDMHHHUNL-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.45
Rot. Bonds6

About 1,1,1-trifluoro-2-hydroxynonan-4-one

1,1,1-trifluoro-2-hydroxynonan-4-one (PubChem CID 19931539) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-hydroxynonan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-2-hydroxynonan-4-one
PubChem CID19931539
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name1,1,1-trifluoro-2-hydroxynonan-4-one
SMILESCCCCCC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-3-4-5-7(13)6-8(14)9(10,11)12/h8,14H,2-6H2,1H3
InChIKeyWTXMEUDMHHHUNL-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-hydroxynonan-4-one?
The IUPAC name of 1,1,1-trifluoro-2-hydroxynonan-4-one (CID 19931539) is 1,1,1-trifluoro-2-hydroxynonan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-2-hydroxynonan-4-one?
The canonical SMILES for 1,1,1-trifluoro-2-hydroxynonan-4-one is CCCCCC(=O)CC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-hydroxynonan-4-one?
The InChIKey is WTXMEUDMHHHUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-2-3-4-5-7(13)6-8(14)9(10,11)12/h8,14H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-hydroxynonan-4-one?
1,1,1-trifluoro-2-hydroxynonan-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-hydroxynonan-4-one is sourced from PubChem (CID 19931539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).