[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone

C16H11F3O3 — CID 24726696

IUPAC[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cccc(C2OCCO2)c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H11F3O3/c17-12-7-11(8-13(18)14(12)19)15(20)9-2-1-3-10(6-9)16-21-4-5-22-16/h1-3,6-8,16H,4-5H2
InChIKeyJMRRXKDNTHIGQU-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.38
Rot. Bonds3

About [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone

[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 24726696) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone
PubChem CID24726696
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cccc(C2OCCO2)c1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H11F3O3/c17-12-7-11(8-13(18)14(12)19)15(20)9-2-1-3-10(6-9)16-21-4-5-22-16/h1-3,6-8,16H,4-5H2
InChIKeyJMRRXKDNTHIGQU-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-4-[1-(4-fluorophenyl)-2,3,5,6,11-pentaoxabicyclo[5.3.1]undecan-4-yl]butan-1-one
CID 44321731
3-[3-(4-Fluorophenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205798
Propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 73356724
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 3-(trifluoromethyl)benzoate
CID 71770774
2-[(5-oxo-4-phenyl-2H-furan-3-yl)oxy]ethyl 4-fluorobenzoate
CID 71770777
3-[3-(3-Fluorophenyl)phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72205619
Methyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 72206177
Methyl 2-fluoro-5-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
CID 72206356
3-(1,3-Dioxolan-2-yl)benzaldehyde
CID 12503804
5-(Dimethoxymethyl)-2-fluorobenzaldehyde
CID 22260704
3-[(4-Fluorobenzoyl)oxy]-1,4-dioxan-2-yl 4-fluorobenzoate
CID 3113901
[(2R,4R,5R)-5-acetyloxy-3,3-difluoro-4-phenylmethoxyoxolan-2-yl]methyl benzoate
CID 11200584

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone (CID 24726696) is [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cccc(C2OCCO2)c1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is JMRRXKDNTHIGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-12-7-11(8-13(18)14(12)19)15(20)9-2-1-3-10(6-9)16-21-4-5-22-16/h1-3,6-8,16H,4-5H2.
What are the key properties of [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone?
[3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 308.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxolan-2-yl)phenyl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 24726696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).