1-cyclohexyl-3,3,3-trifluoropropan-1-one

C9H13F3O — CID 12642945

IUPAC1-cyclohexyl-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H13F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyLAKSOERBWJSVDV-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.09
Rot. Bonds2

About 1-cyclohexyl-3,3,3-trifluoropropan-1-one

1-cyclohexyl-3,3,3-trifluoropropan-1-one (PubChem CID 12642945) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-cyclohexyl-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-3,3,3-trifluoropropan-1-one
PubChem CID12642945
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name1-cyclohexyl-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H13F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyLAKSOERBWJSVDV-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-cyclohexyl-3,3,3-trifluoropropan-1-one (CID 12642945) is 1-cyclohexyl-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-cyclohexyl-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-cyclohexyl-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3,3,3-trifluoropropan-1-one?
The InChIKey is LAKSOERBWJSVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c10-9(11,12)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 1-cyclohexyl-3,3,3-trifluoropropan-1-one?
1-cyclohexyl-3,3,3-trifluoropropan-1-one has a molecular weight of 194.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 12642945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).