7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C18H13F5O — CID 58660442

IUPAC7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC=Cc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C18H13F5O/c1-2-10-3-4-13(15(19)5-10)11-6-12-9-24-17(18(21,22)23)8-14(12)16(20)7-11/h2-7,17H,1,8-9H2
InChIKeyPRSGXUKXRXSGNC-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.28
Rot. Bonds2

About 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 58660442) has the molecular formula C18H13F5O and a molecular weight of 340.29 g/mol. Its IUPAC name is 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID58660442
Molecular FormulaC18H13F5O
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Name7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC=Cc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C18H13F5O/c1-2-10-3-4-13(15(19)5-10)11-6-12-9-24-17(18(21,22)23)8-14(12)16(20)7-11/h2-7,17H,1,8-9H2
InChIKeyPRSGXUKXRXSGNC-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 58660442) is 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is C=Cc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)c(F)c1.
What is the InChIKey of 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is PRSGXUKXRXSGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5O/c1-2-10-3-4-13(15(19)5-10)11-6-12-9-24-17(18(21,22)23)8-14(12)16(20)7-11/h2-7,17H,1,8-9H2.
What are the key properties of 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 340.29 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).