5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene

C19H18F4O — CID 58660558

IUPAC5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H18F4O/c1-2-3-12-8-14-11-24-18(10-16(14)17(20)9-12)13-4-6-15(7-5-13)19(21,22)23/h4-9,18H,2-3,10-11H2,1H3
InChIKeyMOIIGJDHRILHGW-UHFFFAOYSA-N
MW338.34 g/mol
LogP5.61
Rot. Bonds3

About 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene

5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene (PubChem CID 58660558) has the molecular formula C19H18F4O and a molecular weight of 338.34 g/mol. Its IUPAC name is 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
PubChem CID58660558
Molecular FormulaC19H18F4O
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H18F4O/c1-2-3-12-8-14-11-24-18(10-16(14)17(20)9-12)13-4-6-15(7-5-13)19(21,22)23/h4-9,18H,2-3,10-11H2,1H3
InChIKeyMOIIGJDHRILHGW-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene (CID 58660558) is 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene is CCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The InChIKey is MOIIGJDHRILHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O/c1-2-3-12-8-14-11-24-18(10-16(14)17(20)9-12)13-4-6-15(7-5-13)19(21,22)23/h4-9,18H,2-3,10-11H2,1H3.
What are the key properties of 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene has a molecular weight of 338.34 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).