1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone

C19H14F6O3 — CID 138972934

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C1OCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O3/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)16(26)9-11-3-1-2-4-15(11)17-27-5-6-28-17/h1-4,7-8,10,17H,5-6,9H2
InChIKeyJVEASQMFDFBRHJ-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.20
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone

1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone (PubChem CID 138972934) has the molecular formula C19H14F6O3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone
PubChem CID138972934
Molecular FormulaC19H14F6O3
Molecular Weight404.31 g/mol
Exact Mass404.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C1OCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14F6O3/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)16(26)9-11-3-1-2-4-15(11)17-27-5-6-28-17/h1-4,7-8,10,17H,5-6,9H2
InChIKeyJVEASQMFDFBRHJ-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone (CID 138972934) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone is O=C(Cc1ccccc1C1OCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone?
The InChIKey is JVEASQMFDFBRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6O3/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)16(26)9-11-3-1-2-4-15(11)17-27-5-6-28-17/h1-4,7-8,10,17H,5-6,9H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone has a molecular weight of 404.31 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 138972934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).