1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone

C21H13F5O — CID 19967831

IUPAC1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C21H13F5O/c1-11(27)13-6-8-15(9-7-13)14-4-2-12(3-5-14)10-16-17(22)19(24)21(26)20(25)18(16)23/h2-9H,10H2,1H3
InChIKeyFHXZRUJWFHKWBK-UHFFFAOYSA-N
MW376.32 g/mol
LogP5.84
Rot. Bonds4

About 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone

1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone (PubChem CID 19967831) has the molecular formula C21H13F5O and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
PubChem CID19967831
Molecular FormulaC21H13F5O
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C21H13F5O/c1-11(27)13-6-8-15(9-7-13)14-4-2-12(3-5-14)10-16-17(22)19(24)21(26)20(25)18(16)23/h2-9H,10H2,1H3
InChIKeyFHXZRUJWFHKWBK-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 55.84
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-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone (CID 19967831) is 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(Cc3c(F)c(F)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone?
The InChIKey is FHXZRUJWFHKWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5O/c1-11(27)13-6-8-15(9-7-13)14-4-2-12(3-5-14)10-16-17(22)19(24)21(26)20(25)18(16)23/h2-9H,10H2,1H3.
What are the key properties of 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone?
1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone has a molecular weight of 376.32 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 19967831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).