2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C18H12F10 — CID 173059515

IUPAC2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCc1cc(C)c(-c2ccc(F)cc2)c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H12F10/c1-9-7-10(2)14(11-3-5-12(19)6-4-11)13(8-9)15(20,17(23,24)25)16(21,22)18(26,27)28/h3-8H,1-2H3
InChIKeyXMIYQLCZKOBMNN-UHFFFAOYSA-N
MW418.27 g/mol
LogP7.03
Rot. Bonds3

About 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 173059515) has the molecular formula C18H12F10 and a molecular weight of 418.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID173059515
Molecular FormulaC18H12F10
Molecular Weight418.27 g/mol
Exact Mass418.08
IUPAC Name2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCc1cc(C)c(-c2ccc(F)cc2)c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H12F10/c1-9-7-10(2)14(11-3-5-12(19)6-4-11)13(8-9)15(20,17(23,24)25)16(21,22)18(26,27)28/h3-8H,1-2H3
InChIKeyXMIYQLCZKOBMNN-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.27
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 173059515) is 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is Cc1cc(C)c(-c2ccc(F)cc2)c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is XMIYQLCZKOBMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F10/c1-9-7-10(2)14(11-3-5-12(19)6-4-11)13(8-9)15(20,17(23,24)25)16(21,22)18(26,27)28/h3-8H,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 418.27 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 173059515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).