4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one

C38H30F16O3 — CID 175477024

IUPAC4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1cc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1.CC(=O)C=Cc1ccc(C(F)C(F)F)cc1.CC(=O)C=Cc1cccc(C(F)C(F)F)c1
InChIInChI=1S/C14H8F10O.2C12H11F3O/c1-7(25)2-3-8-4-9(11(15,16)13(19,20)21)6-10(5-8)12(17,18)14(22,23)24;1-8(16)2-3-9-4-6-10(7-5-9)11(13)12(14)15;1-8(16)5-6-9-3-2-4-10(7-9)11(13)12(14)15/h2-6H,1H3;2*2-7,11-12H,1H3
InChIKeyCWQFFMSORYDTCT-UHFFFAOYSA-N
MW838.62 g/mol
LogP12.73
Rot. Bonds12

About 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one

4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one (PubChem CID 175477024) has the molecular formula C38H30F16O3 and a molecular weight of 838.62 g/mol. Its IUPAC name is 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one
PubChem CID175477024
Molecular FormulaC38H30F16O3
Molecular Weight838.62 g/mol
Exact Mass838.19
IUPAC Name4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1cc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1.CC(=O)C=Cc1ccc(C(F)C(F)F)cc1.CC(=O)C=Cc1cccc(C(F)C(F)F)c1
InChIInChI=1S/C14H8F10O.2C12H11F3O/c1-7(25)2-3-8-4-9(11(15,16)13(19,20)21)6-10(5-8)12(17,18)14(22,23)24;1-8(16)2-3-9-4-6-10(7-5-9)11(13)12(14)15;1-8(16)5-6-9-3-2-4-10(7-9)11(13)12(14)15/h2-6H,1H3;2*2-7,11-12H,1H3
InChIKeyCWQFFMSORYDTCT-UHFFFAOYSA-N
XLogP12.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.62
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one with MolForge

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Related Compounds

(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
CID 89339994
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one?
The IUPAC name of 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one (CID 175477024) is 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one is CC(=O)C=Cc1cc(C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)F)c1.CC(=O)C=Cc1ccc(C(F)C(F)F)cc1.CC(=O)C=Cc1cccc(C(F)C(F)F)c1.
What is the InChIKey of 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one?
The InChIKey is CWQFFMSORYDTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F10O.2C12H11F3O/c1-7(25)2-3-8-4-9(11(15,16)13(19,20)21)6-10(5-8)12(17,18)14(22,23)24;1-8(16)2-3-9-4-6-10(7-5-9)11(13)12(14)15;1-8(16)5-6-9-3-2-4-10(7-9)11(13)12(14)15/h2-6H,1H3;2*2-7,11-12H,1H3.
What are the key properties of 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one?
4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one has a molecular weight of 838.62 g/mol, XLogP of 12.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 175477024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).