3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one

C17H13F5O2 — CID 71505980

IUPAC3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(F)(F)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F5O2/c18-16(19,14(23)13-9-5-2-6-10-13)15(24,17(20,21)22)11-12-7-3-1-4-8-12/h1-10,24H,11H2
InChIKeyNRUUTDVWPIJOOL-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.04
Rot. Bonds5

About 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one

3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one (PubChem CID 71505980) has the molecular formula C17H13F5O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one
PubChem CID71505980
Molecular FormulaC17H13F5O2
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(F)(F)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F5O2/c18-16(19,14(23)13-9-5-2-6-10-13)15(24,17(20,21)22)11-12-7-3-1-4-8-12/h1-10,24H,11H2
InChIKeyNRUUTDVWPIJOOL-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
1-Hydroxycyclohexyl phenyl ketone
CID 70355
(3-Benzoylphenyl)acetic acid
CID 30931
Ethanedione, bis[4-(trifluoromethyl)phenyl]-
CID 599378
(E)-6,6,6-trifluoro-5-hydroxy-1,5-diphenylhex-1-en-3-one
CID 5290861
6,6,7,7-Tetrafluoro-5-hydroxy-1,5-diphenyl-1-hepten-3-one
CID 5290862
1,2-Bis[3-(trifluoromethyl)phenyl]ethane-1,2-dione
CID 22574246
ss-Hydroxymethyl chalcone
CID 137653293
1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-3-phenyl-2,6-bis(trifluoromethyl)heptan-4-one
CID 59101
Usaf DO-2
CID 101556
Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
CID 22019754
1-[4-(2,4-Difluorophenyl)phenyl]-6-hydroxyhexan-1-one
CID 49866043

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one?
The IUPAC name of 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one (CID 71505980) is 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one.
What is the SMILES notation for 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one?
The canonical SMILES for 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one is O=C(c1ccccc1)C(F)(F)C(O)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one?
The InChIKey is NRUUTDVWPIJOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O2/c18-16(19,14(23)13-9-5-2-6-10-13)15(24,17(20,21)22)11-12-7-3-1-4-8-12/h1-10,24H,11H2.
What are the key properties of 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one?
3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one has a molecular weight of 344.28 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,2,4,4,4-pentafluoro-3-hydroxy-1-phenylbutan-1-one is sourced from PubChem (CID 71505980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).