2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

C13H13F5O2 — CID 146005397

IUPAC2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCC(C)(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O2/c1-11(2,3)20-9-6-4-8(5-7-9)10(19)12(14,15)13(16,17)18/h4-7H,1-3H3
InChIKeyNPRXAZFRODQAAP-UHFFFAOYSA-N
MW296.24 g/mol
LogP4.24
Rot. Bonds3

About 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one

2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (PubChem CID 146005397) has the molecular formula C13H13F5O2 and a molecular weight of 296.24 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
PubChem CID146005397
Molecular FormulaC13H13F5O2
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
SMILESCC(C)(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O2/c1-11(2,3)20-9-6-4-8(5-7-9)10(19)12(14,15)13(16,17)18/h4-7H,1-3H3
InChIKeyNPRXAZFRODQAAP-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 114037996
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
(3,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005344
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 144950312
2-chloro-2,2-difluoro-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 19915312
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one (CID 146005397) is 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is CC(C)(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
The InChIKey is NPRXAZFRODQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O2/c1-11(2,3)20-9-6-4-8(5-7-9)10(19)12(14,15)13(16,17)18/h4-7H,1-3H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one?
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one has a molecular weight of 296.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 146005397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).