2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one

C12H11F5O2 — CID 114037996

IUPAC2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17/h3-7H,1-2H3
InChIKeyIOCQSSNVWGKONM-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.85
Rot. Bonds4

About 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one

2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one (PubChem CID 114037996) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
PubChem CID114037996
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17/h3-7H,1-2H3
InChIKeyIOCQSSNVWGKONM-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.85
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

2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
fluoro 4-propan-2-yloxybenzoate
CID 174701102
2-bromo-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 22111343
2-ethoxy-2-methyl-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 116710279
(4-propan-2-yloxybenzoyl)chloranium
CID 143172095
2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210
2-(dimethylamino)-2-ethyl-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 79061219
2-amino-2-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116557003
2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 62397060
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
2-methoxy-3,3-dimethyl-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 116709705

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one (CID 114037996) is 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one is CC(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-propan-2-yloxyphenyl)propan-1-one?
The InChIKey is IOCQSSNVWGKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-7(2)19-9-5-3-8(4-6-9)10(18)11(13,14)12(15,16)17/h3-7H,1-2H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-one has a molecular weight of 282.21 g/mol, XLogP of 3.85, 4 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-propan-2-yloxyphenyl)propan-1-one is sourced from PubChem (CID 114037996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).