3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone

C16H11F3O2 — CID 105098967

IUPAC3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1OCCc2ccccc21
InChIInChI=1S/C16H11F3O2/c17-12-6-5-11(13(18)14(12)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,16H,7-8H2
InChIKeyQDUFWRFKXYEFLT-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.60
Rot. Bonds2

About 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone

3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone (PubChem CID 105098967) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
PubChem CID105098967
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1OCCc2ccccc21
InChIInChI=1S/C16H11F3O2/c17-12-6-5-11(13(18)14(12)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,16H,7-8H2
InChIKeyQDUFWRFKXYEFLT-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105122149
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 107361599
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
CID 105122850
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone (CID 105098967) is 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)C1OCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QDUFWRFKXYEFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-12-6-5-11(13(18)14(12)19)15(20)16-10-4-2-1-3-9(10)7-8-21-16/h1-6,16H,7-8H2.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 292.26 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 105098967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).