(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one

C17H10F6O — CID 146008661

IUPAC(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F6O/c18-16(19,20)12-7-8-13(14(10-12)17(21,22)23)15(24)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+
InChIKeyDQKGEUVSHIHAJZ-RMKNXTFCSA-N
MW344.25 g/mol
LogP5.62
Rot. Bonds3

About (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 146008661) has the molecular formula C17H10F6O and a molecular weight of 344.25 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID146008661
Molecular FormulaC17H10F6O
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Name(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H10F6O/c18-16(19,20)12-7-8-13(14(10-12)17(21,22)23)15(24)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+
InChIKeyDQKGEUVSHIHAJZ-RMKNXTFCSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367173
(E)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 146008765
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367186
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(E)-3-(4-aminophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 116605786
(E)-1-(2-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6241202
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 11674929
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
(E)-3-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8853878
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one (CID 146008661) is (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is DQKGEUVSHIHAJZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H10F6O/c18-16(19,20)12-7-8-13(14(10-12)17(21,22)23)15(24)9-6-11-4-2-1-3-5-11/h1-10H/b9-6+.
What are the key properties of (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 344.25 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 146008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).