7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C18H16F4O — CID 58660477

IUPAC7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCc1ccc(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C18H16F4O/c1-2-11-3-6-15(16(19)7-11)13-5-4-12-9-17(18(20,21)22)23-10-14(12)8-13/h3-8,17H,2,9-10H2,1H3
InChIKeyQKRPJJUXZOAMQL-UHFFFAOYSA-N
MW324.32 g/mol
LogP5.06
Rot. Bonds2

About 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 58660477) has the molecular formula C18H16F4O and a molecular weight of 324.32 g/mol. Its IUPAC name is 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID58660477
Molecular FormulaC18H16F4O
Molecular Weight324.32 g/mol
Exact Mass324.11
IUPAC Name7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCc1ccc(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C18H16F4O/c1-2-11-3-6-15(16(19)7-11)13-5-4-12-9-17(18(20,21)22)23-10-14(12)8-13/h3-8,17H,2,9-10H2,1H3
InChIKeyQKRPJJUXZOAMQL-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.32
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 58660477) is 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is CCc1ccc(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1.
What is the InChIKey of 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is QKRPJJUXZOAMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O/c1-2-11-3-6-15(16(19)7-11)13-5-4-12-9-17(18(20,21)22)23-10-14(12)8-13/h3-8,17H,2,9-10H2,1H3.
What are the key properties of 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 324.32 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).