1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene

C14H15F5O — CID 142885636

IUPAC1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene
SMILESC=C.CC(=O)Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O.C2H4/c1-7(18)3-8-4-9(11(2,13)14)6-10(5-8)12(15,16)17;1-2/h4-6H,3H2,1-2H3;1-2H2
InChIKeyUGJFDYWKKUCHDG-UHFFFAOYSA-N
MW294.26 g/mol
LogP4.75
Rot. Bonds3

About 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene

1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene (PubChem CID 142885636) has the molecular formula C14H15F5O and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene
PubChem CID142885636
Molecular FormulaC14H15F5O
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene
SMILESC=C.CC(=O)Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O.C2H4/c1-7(18)3-8-4-9(11(2,13)14)6-10(5-8)12(15,16)17;1-2/h4-6H,3H2,1-2H3;1-2H2
InChIKeyUGJFDYWKKUCHDG-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 118832375
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 138723380
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 84665532
2-[3-(1,1-difluoroethyl)-5-(2-fluoropropan-2-yl)phenyl]-N-ethanimidoylacetamide
CID 138723381
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
N-(2-aminoethyl)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 130381501

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene (CID 142885636) is 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene is C=C.CC(=O)Cc1cc(C(C)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene?
The InChIKey is UGJFDYWKKUCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O.C2H4/c1-7(18)3-8-4-9(11(2,13)14)6-10(5-8)12(15,16)17;1-2/h4-6H,3H2,1-2H3;1-2H2.
What are the key properties of 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene?
1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene has a molecular weight of 294.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene is sourced from PubChem (CID 142885636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).