6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene

C21H19F7O — CID 58660799

IUPAC6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene
SMILESCCCCCc1cc(F)c(-c2ccc3c(c2)CC(F)(F)C(C(F)(F)F)O3)c(F)c1
InChIInChI=1S/C21H19F7O/c1-2-3-4-5-12-8-15(22)18(16(23)9-12)13-6-7-17-14(10-13)11-20(24,25)19(29-17)21(26,27)28/h6-10,19H,2-5,11H2,1H3
InChIKeyQGQGLRVMLJOTHQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP6.87
Rot. Bonds5

About 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene

6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene (PubChem CID 58660799) has the molecular formula C21H19F7O and a molecular weight of 420.37 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene.

Molecular Properties

Compound Name6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene
PubChem CID58660799
Molecular FormulaC21H19F7O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene
SMILESCCCCCc1cc(F)c(-c2ccc3c(c2)CC(F)(F)C(C(F)(F)F)O3)c(F)c1
InChIInChI=1S/C21H19F7O/c1-2-3-4-5-12-8-15(22)18(16(23)9-12)13-6-7-17-14(10-13)11-20(24,25)19(29-17)21(26,27)28/h6-10,19H,2-5,11H2,1H3
InChIKeyQGQGLRVMLJOTHQ-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 56.87
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 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene?
The IUPAC name of 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene (CID 58660799) is 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene.
What is the SMILES notation for 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene?
The canonical SMILES for 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene is CCCCCc1cc(F)c(-c2ccc3c(c2)CC(F)(F)C(C(F)(F)F)O3)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene?
The InChIKey is QGQGLRVMLJOTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O/c1-2-3-4-5-12-8-15(22)18(16(23)9-12)13-6-7-17-14(10-13)11-20(24,25)19(29-17)21(26,27)28/h6-10,19H,2-5,11H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene?
6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene has a molecular weight of 420.37 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-pentylphenyl)-3,3-difluoro-2-(trifluoromethyl)-2,4-dihydrochromene is sourced from PubChem (CID 58660799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).