2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C15H16F10N2 — CID 151872259

IUPAC2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCCC(CCC(F)(C(F)(F)F)C(F)(F)F)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H16F10N2/c1-2-3-10(11(8-26,9-27)6-7-13(17,18)19)4-5-12(16,14(20,21)22)15(23,24)25/h10H,2-7H2,1H3
InChIKeySMYBMVBEPHJGLE-UHFFFAOYSA-N
MW414.29 g/mol
LogP6.39
Rot. Bonds8

About 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 151872259) has the molecular formula C15H16F10N2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID151872259
Molecular FormulaC15H16F10N2
Molecular Weight414.29 g/mol
Exact Mass414.12
IUPAC Name2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCCCC(CCC(F)(C(F)(F)F)C(F)(F)F)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H16F10N2/c1-2-3-10(11(8-26,9-27)6-7-13(17,18)19)4-5-12(16,14(20,21)22)15(23,24)25/h10H,2-7H2,1H3
InChIKeySMYBMVBEPHJGLE-UHFFFAOYSA-N
XLogP6.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile with MolForge

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Related Compounds

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CID 174505409
2-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]propyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 151872259) is 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CCCC(CCC(F)(C(F)(F)F)C(F)(F)F)C(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is SMYBMVBEPHJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F10N2/c1-2-3-10(11(8-26,9-27)6-7-13(17,18)19)4-5-12(16,14(20,21)22)15(23,24)25/h10H,2-7H2,1H3.
What are the key properties of 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 414.29 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octan-4-yl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 151872259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).