5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C19H18F4O — CID 58660676

IUPAC5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCCc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)cc1
InChIInChI=1S/C19H18F4O/c1-2-3-12-4-6-13(7-5-12)14-8-15-11-24-18(19(21,22)23)10-16(15)17(20)9-14/h4-9,18H,2-3,10-11H2,1H3
InChIKeyIMEMDCAEYGJRME-UHFFFAOYSA-N
MW338.34 g/mol
LogP5.45
Rot. Bonds3

About 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 58660676) has the molecular formula C19H18F4O and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID58660676
Molecular FormulaC19H18F4O
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCCc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)cc1
InChIInChI=1S/C19H18F4O/c1-2-3-12-4-6-13(7-5-12)14-8-15-11-24-18(19(21,22)23)10-16(15)17(20)9-14/h4-9,18H,2-3,10-11H2,1H3
InChIKeyIMEMDCAEYGJRME-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.34
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 58660676) is 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is CCCc1ccc(-c2cc(F)c3c(c2)COC(C(F)(F)F)C3)cc1.
What is the InChIKey of 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is IMEMDCAEYGJRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O/c1-2-3-12-4-6-13(7-5-12)14-8-15-11-24-18(19(21,22)23)10-16(15)17(20)9-14/h4-9,18H,2-3,10-11H2,1H3.
What are the key properties of 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 338.34 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).