1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one

C14H13Cl2F3O2 — CID 139616502

IUPAC1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one
SMILESC=C(CC(Cl)(Cl)C(F)(F)F)c1cccc(OCC(C)=O)c1
InChIInChI=1S/C14H13Cl2F3O2/c1-9(7-13(15,16)14(17,18)19)11-4-3-5-12(6-11)21-8-10(2)20/h3-6H,1,7-8H2,2H3
InChIKeyGRAIJAIZMPOXLZ-UHFFFAOYSA-N
MW341.16 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one

1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one (PubChem CID 139616502) has the molecular formula C14H13Cl2F3O2 and a molecular weight of 341.16 g/mol. Its IUPAC name is 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one
PubChem CID139616502
Molecular FormulaC14H13Cl2F3O2
Molecular Weight341.16 g/mol
Exact Mass340.02
IUPAC Name1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one
SMILESC=C(CC(Cl)(Cl)C(F)(F)F)c1cccc(OCC(C)=O)c1
InChIInChI=1S/C14H13Cl2F3O2/c1-9(7-13(15,16)14(17,18)19)11-4-3-5-12(6-11)21-8-10(2)20/h3-6H,1,7-8H2,2H3
InChIKeyGRAIJAIZMPOXLZ-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
3-[(Z)-3-chloro-2-methylprop-2-enoxy]benzoic acid
CID 106436639
3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
3-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 17133083
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methylprop-2-enoxy)benzamide
CID 46984256
N-[(2-chlorophenyl)methyl]-3-(2-methylprop-2-enoxy)benzamide
CID 17194215
3-(4-carboxy-2,7-dioxooctoxy)benzoic acid
CID 157398355
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one?
The IUPAC name of 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one (CID 139616502) is 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one.
What is the SMILES notation for 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one?
The canonical SMILES for 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one is C=C(CC(Cl)(Cl)C(F)(F)F)c1cccc(OCC(C)=O)c1.
What is the InChIKey of 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one?
The InChIKey is GRAIJAIZMPOXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F3O2/c1-9(7-13(15,16)14(17,18)19)11-4-3-5-12(6-11)21-8-10(2)20/h3-6H,1,7-8H2,2H3.
What are the key properties of 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one?
1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one has a molecular weight of 341.16 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dichloro-5,5,5-trifluoropent-1-en-2-yl)phenoxy]propan-2-one is sourced from PubChem (CID 139616502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).