hex-1-en-3-one;1,1,1-trifluoropropane

C9H15F3O — CID 143582151

IUPAChex-1-en-3-one;1,1,1-trifluoropropane
SMILESC=CC(=O)CCC.CCC(F)(F)F
InChIInChI=1S/C6H10O.C3H5F3/c1-3-5-6(7)4-2;1-2-3(4,5)6/h4H,2-3,5H2,1H3;2H2,1H3
InChIKeyTXPXOHGBKFOQTD-UHFFFAOYSA-N
MW196.21 g/mol
LogP3.50
Rot. Bonds3

About hex-1-en-3-one;1,1,1-trifluoropropane

hex-1-en-3-one;1,1,1-trifluoropropane (PubChem CID 143582151) has the molecular formula C9H15F3O and a molecular weight of 196.21 g/mol. Its IUPAC name is hex-1-en-3-one;1,1,1-trifluoropropane.

Molecular Properties

Compound Namehex-1-en-3-one;1,1,1-trifluoropropane
PubChem CID143582151
Molecular FormulaC9H15F3O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Namehex-1-en-3-one;1,1,1-trifluoropropane
SMILESC=CC(=O)CCC.CCC(F)(F)F
InChIInChI=1S/C6H10O.C3H5F3/c1-3-5-6(7)4-2;1-2-3(4,5)6/h4H,2-3,5H2,1H3;2H2,1H3
InChIKeyTXPXOHGBKFOQTD-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-en-3-one;1,1,1-trifluoropropane?
The IUPAC name of hex-1-en-3-one;1,1,1-trifluoropropane (CID 143582151) is hex-1-en-3-one;1,1,1-trifluoropropane.
What is the SMILES notation for hex-1-en-3-one;1,1,1-trifluoropropane?
The canonical SMILES for hex-1-en-3-one;1,1,1-trifluoropropane is C=CC(=O)CCC.CCC(F)(F)F.
What is the InChIKey of hex-1-en-3-one;1,1,1-trifluoropropane?
The InChIKey is TXPXOHGBKFOQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H5F3/c1-3-5-6(7)4-2;1-2-3(4,5)6/h4H,2-3,5H2,1H3;2H2,1H3.
What are the key properties of hex-1-en-3-one;1,1,1-trifluoropropane?
hex-1-en-3-one;1,1,1-trifluoropropane has a molecular weight of 196.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-3-one;1,1,1-trifluoropropane is sourced from PubChem (CID 143582151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).