1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one

C13H15F3O2 — CID 82787955

IUPAC1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one
SMILESO=C(COCCCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)7-4-8-18-10-12(17)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyXDKPHJZTBMZSKT-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.16
Rot. Bonds7

About 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one

1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one (PubChem CID 82787955) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one.

Molecular Properties

Compound Name1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one
PubChem CID82787955
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one
SMILESO=C(COCCCC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)7-4-8-18-10-12(17)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyXDKPHJZTBMZSKT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylpropoxy)ethoxy]-3-phenylpropan-2-one
CID 106448309
1,3-diphenyl(213C)propan-2-one
CID 100945080
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82788646
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214128
1-(4-fluorophenyl)-3-[2-(3-methoxypropoxy)ethoxy]propan-2-one
CID 103178973
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol
CID 116693441
N-(4-aminophenyl)-2-(4,4,4-trifluorobutoxy)acetamide
CID 82789395
1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82789308
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one?
The IUPAC name of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one (CID 82787955) is 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one.
What is the SMILES notation for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one?
The canonical SMILES for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one is O=C(COCCCC(F)(F)F)Cc1ccccc1.
What is the InChIKey of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one?
The InChIKey is XDKPHJZTBMZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c14-13(15,16)7-4-8-18-10-12(17)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one?
1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one is sourced from PubChem (CID 82787955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).