4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one

C20H19F3O2 — CID 58200173

IUPAC4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H19F3O2/c21-20(22,23)19(25,17-8-2-1-3-9-17)13-18(24)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12,25H,4-7,13H2
InChIKeyOLGIHHMIZKPGAT-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.59
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one

4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one (PubChem CID 58200173) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
PubChem CID58200173
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H19F3O2/c21-20(22,23)19(25,17-8-2-1-3-9-17)13-18(24)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12,25H,4-7,13H2
InChIKeyOLGIHHMIZKPGAT-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one (CID 58200173) is 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one is O=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one?
The InChIKey is OLGIHHMIZKPGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2/c21-20(22,23)19(25,17-8-2-1-3-9-17)13-18(24)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12,25H,4-7,13H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one?
4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one has a molecular weight of 348.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one is sourced from PubChem (CID 58200173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).