1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane

C14H21F9 — CID 21039856

IUPAC1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane
SMILESCC(CF)CC(CCC(C)(F)F)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F9/c1-9(8-15)6-10(4-5-12(3,16)17)7-11(2,13(18,19)20)14(21,22)23/h9-10H,4-8H2,1-3H3
InChIKeySJHOONBKLRMCII-UHFFFAOYSA-N
MW360.30 g/mol
LogP6.55
Rot. Bonds8

About 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane

1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane (PubChem CID 21039856) has the molecular formula C14H21F9 and a molecular weight of 360.30 g/mol. Its IUPAC name is 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane
PubChem CID21039856
Molecular FormulaC14H21F9
Molecular Weight360.30 g/mol
Exact Mass360.15
IUPAC Name1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane
SMILESCC(CF)CC(CCC(C)(F)F)CC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H21F9/c1-9(8-15)6-10(4-5-12(3,16)17)7-11(2,13(18,19)20)14(21,22)23/h9-10H,4-8H2,1-3H3
InChIKeySJHOONBKLRMCII-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.30
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane?
The IUPAC name of 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane (CID 21039856) is 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane is CC(CF)CC(CCC(C)(F)F)CC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane?
The InChIKey is SJHOONBKLRMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9/c1-9(8-15)6-10(4-5-12(3,16)17)7-11(2,13(18,19)20)14(21,22)23/h9-10H,4-8H2,1-3H3.
What are the key properties of 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane?
1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane has a molecular weight of 360.30 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7-pentafluoro-4-(3-fluoro-2-methylpropyl)-2-methyl-2-(trifluoromethyl)octane is sourced from PubChem (CID 21039856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).