1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one

C9H13F3O2 — CID 58468168

IUPAC1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one
SMILESO=C(CC1CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(14)5-6-1-3-7(13)4-2-6/h6-7,13H,1-5H2
InChIKeyDWALEQXDGQJBIH-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.06
Rot. Bonds2

About 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one

1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one (PubChem CID 58468168) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one
PubChem CID58468168
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one
SMILESO=C(CC1CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c10-9(11,12)8(14)5-6-1-3-7(13)4-2-6/h6-7,13H,1-5H2
InChIKeyDWALEQXDGQJBIH-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one (CID 58468168) is 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one is O=C(CC1CCC(O)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one?
The InChIKey is DWALEQXDGQJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c10-9(11,12)8(14)5-6-1-3-7(13)4-2-6/h6-7,13H,1-5H2.
What are the key properties of 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one?
1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one has a molecular weight of 210.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-hydroxycyclohexyl)propan-2-one is sourced from PubChem (CID 58468168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).