3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene

C13H8BrF7O — CID 152725801

IUPAC3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene
SMILESFCC1(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc2C=C1Br
InChIInChI=1S/C13H8BrF7O/c14-10-4-7-3-8(12(17,18)13(19,20)21)1-2-9(7)22-11(10,5-15)6-16/h1-4H,5-6H2
InChIKeyZWOMWMTZFBMEAW-UHFFFAOYSA-N
MW393.10 g/mol
LogP5.15
Rot. Bonds3

About 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene

3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene (PubChem CID 152725801) has the molecular formula C13H8BrF7O and a molecular weight of 393.10 g/mol. Its IUPAC name is 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene.

Molecular Properties

Compound Name3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene
PubChem CID152725801
Molecular FormulaC13H8BrF7O
Molecular Weight393.10 g/mol
Exact Mass391.96
IUPAC Name3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene
SMILESFCC1(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc2C=C1Br
InChIInChI=1S/C13H8BrF7O/c14-10-4-7-3-8(12(17,18)13(19,20)21)1-2-9(7)22-11(10,5-15)6-16/h1-4H,5-6H2
InChIKeyZWOMWMTZFBMEAW-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.10
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene?
The IUPAC name of 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene (CID 152725801) is 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene.
What is the SMILES notation for 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene?
The canonical SMILES for 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene is FCC1(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc2C=C1Br.
What is the InChIKey of 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene?
The InChIKey is ZWOMWMTZFBMEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF7O/c14-10-4-7-3-8(12(17,18)13(19,20)21)1-2-9(7)22-11(10,5-15)6-16/h1-4H,5-6H2.
What are the key properties of 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene?
3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene has a molecular weight of 393.10 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromene is sourced from PubChem (CID 152725801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).