1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C12H11F5O2 — CID 43800992

IUPAC1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC(OCC(F)(F)C(F)F)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(19-6-12(16,17)11(14)15)10(18)8-2-4-9(13)5-3-8/h2-5,7,11H,6H2,1H3
InChIKeyBCYPELJFPYJSHM-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.31
Rot. Bonds6

About 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 43800992) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID43800992
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESCC(OCC(F)(F)C(F)F)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(19-6-12(16,17)11(14)15)10(18)8-2-4-9(13)5-3-8/h2-5,7,11H,6H2,1H3
InChIKeyBCYPELJFPYJSHM-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.31
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

1-(4-methylphenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43801011
1-(4-fluorophenyl)-2-(2-methylpropoxy)propan-1-one
CID 43798747
1-(4-fluorophenyl)-2-(3-methoxypropoxy)propan-1-one
CID 54936830
(4S)-4-(2,2,3,3-tetrafluoropropoxy)pent-1-en-3-one
CID 167252091
1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82954338
1-(4-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 122366626
1-(4-fluorophenyl)-2-methylpentane-1,4-dione
CID 64720461
1-(4-ethylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82955506
2-(2,2-difluoroethoxy)-1-(4-ethylphenyl)propan-1-one
CID 82006429
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
(4S)-2,5-dimethyl-4-(2,2,3,3-tetrafluoropropoxy)hexan-3-one
CID 176614604

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 43800992) is 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one is CC(OCC(F)(F)C(F)F)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is BCYPELJFPYJSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-7(19-6-12(16,17)11(14)15)10(18)8-2-4-9(13)5-3-8/h2-5,7,11H,6H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 282.21 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 43800992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).