fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

C16H9F12P — CID 87883108

IUPACfluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCPCF.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C2H6FP/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-2-3/h1H3;4H,2H2,1H3
InChIKeyKXOQRKMUUAWAGQ-UHFFFAOYSA-N
MW460.20 g/mol
LogP7.02
Rot. Bonds2

About fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene

fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (PubChem CID 87883108) has the molecular formula C16H9F12P and a molecular weight of 460.20 g/mol. Its IUPAC name is fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Namefluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
PubChem CID87883108
Molecular FormulaC16H9F12P
Molecular Weight460.20 g/mol
Exact Mass460.03
IUPAC Namefluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene
SMILESCPCF.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H3F11.C2H6FP/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-2-3/h1H3;4H,2H2,1H3
InChIKeyKXOQRKMUUAWAGQ-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.20
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene (CID 87883108) is fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is CPCF.Cc1c(F)c(F)c(F)c(C(F)(F)F)c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is KXOQRKMUUAWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F11.C2H6FP/c1-2-3(4-7(16)11(20)13(22)12(21)8(4)17)5(14(23,24)25)9(18)10(19)6(2)15;1-4-2-3/h1H3;4H,2H2,1H3.
What are the key properties of fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene?
fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene has a molecular weight of 460.20 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl(methyl)phosphane;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-methyl-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87883108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).