[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate

C22H23F6O3P — CID 158856572

IUPAC[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate
SMILESCCCCCOC(C)=O.O=C(Pc1ccccc1)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C15H9F6OP.C7H14O2/c16-14(17,18)10-7-4-8-11(15(19,20)21)12(10)13(22)23-9-5-2-1-3-6-9;1-3-4-5-6-9-7(2)8/h1-8,23H;3-6H2,1-2H3
InChIKeyJACZRUSNPQMVBG-UHFFFAOYSA-N
MW480.39 g/mol
LogP6.61
Rot. Bonds7

About [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate

[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate (PubChem CID 158856572) has the molecular formula C22H23F6O3P and a molecular weight of 480.39 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate
PubChem CID158856572
Molecular FormulaC22H23F6O3P
Molecular Weight480.39 g/mol
Exact Mass480.13
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate
SMILESCCCCCOC(C)=O.O=C(Pc1ccccc1)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C15H9F6OP.C7H14O2/c16-14(17,18)10-7-4-8-11(15(19,20)21)12(10)13(22)23-9-5-2-1-3-6-9;1-3-4-5-6-9-7(2)8/h1-8,23H;3-6H2,1-2H3
InChIKeyJACZRUSNPQMVBG-UHFFFAOYSA-N
XLogP6.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
CID 18513556
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
lithium;[2,6-bis(trifluoromethyl)phenyl]-(4-methylphenyl)phosphanylmethanone;hydride
CID 173245177
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-(2-ethylhexoxy)phenyl]phosphanylmethanone;hydride
CID 173245898
benzoic acid;butyl acetate
CID 67420594
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419
lithium;[2,6-bis(trifluoromethyl)phenyl]-(4-butan-2-yloxyphenyl)phosphanylmethanone;hydride
CID 173243904
[2,6-bis(trifluoromethyl)phenyl]-(2-methylphenyl)phosphanylmethanone
CID 18514892
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone;hydride
CID 173245534
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate (CID 158856572) is [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate is CCCCCOC(C)=O.O=C(Pc1ccccc1)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate?
The InChIKey is JACZRUSNPQMVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6OP.C7H14O2/c16-14(17,18)10-7-4-8-11(15(19,20)21)12(10)13(22)23-9-5-2-1-3-6-9;1-3-4-5-6-9-7(2)8/h1-8,23H;3-6H2,1-2H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate?
[2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate has a molecular weight of 480.39 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-phenylphosphanylmethanone;pentyl acetate is sourced from PubChem (CID 158856572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).