1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene

C10F10O — CID 14792694

IUPAC1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene
SMILESFC1=C(C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)O1
InChIInChI=1S/C10F10O/c11-4-1-2(5(12)7(14)6(4)13)10(19,20)21-8(15)3(1)9(16,17)18
InChIKeyMROBRRWAHNRMJK-UHFFFAOYSA-N
MW326.09 g/mol
LogP4.52
Rot. Bonds

About 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene

1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene (PubChem CID 14792694) has the molecular formula C10F10O and a molecular weight of 326.09 g/mol. Its IUPAC name is 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene.

Molecular Properties

Compound Name1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene
PubChem CID14792694
Molecular FormulaC10F10O
Molecular Weight326.09 g/mol
Exact Mass325.98
IUPAC Name1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene
SMILESFC1=C(C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)O1
InChIInChI=1S/C10F10O/c11-4-1-2(5(12)7(14)6(4)13)10(19,20)21-8(15)3(1)9(16,17)18
InChIKeyMROBRRWAHNRMJK-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene?
The IUPAC name of 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene (CID 14792694) is 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene.
What is the SMILES notation for 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene?
The canonical SMILES for 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene is FC1=C(C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)O1.
What is the InChIKey of 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene?
The InChIKey is MROBRRWAHNRMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F10O/c11-4-1-2(5(12)7(14)6(4)13)10(19,20)21-8(15)3(1)9(16,17)18.
What are the key properties of 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene?
1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene has a molecular weight of 326.09 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,6,7,8-heptafluoro-4-(trifluoromethyl)isochromene is sourced from PubChem (CID 14792694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).