7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C21H21F5O — CID 58660438

IUPAC7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCCCCc1cc(F)c(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C21H21F5O/c1-2-3-4-5-13-8-17(22)20(18(23)9-13)15-7-6-14-11-19(21(24,25)26)27-12-16(14)10-15/h6-10,19H,2-5,11-12H2,1H3
InChIKeyGWJRZDKPLFRESW-UHFFFAOYSA-N
MW384.39 g/mol
LogP6.37
Rot. Bonds5

About 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 58660438) has the molecular formula C21H21F5O and a molecular weight of 384.39 g/mol. Its IUPAC name is 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID58660438
Molecular FormulaC21H21F5O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCCCCc1cc(F)c(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1
InChIInChI=1S/C21H21F5O/c1-2-3-4-5-13-8-17(22)20(18(23)9-13)15-7-6-14-11-19(21(24,25)26)27-12-16(14)10-15/h6-10,19H,2-5,11-12H2,1H3
InChIKeyGWJRZDKPLFRESW-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 58660438) is 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is CCCCCc1cc(F)c(-c2ccc3c(c2)COC(C(F)(F)F)C3)c(F)c1.
What is the InChIKey of 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is GWJRZDKPLFRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O/c1-2-3-4-5-13-8-17(22)20(18(23)9-13)15-7-6-14-11-19(21(24,25)26)27-12-16(14)10-15/h6-10,19H,2-5,11-12H2,1H3.
What are the key properties of 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 384.39 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).