2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane

C12H8F18O — CID 87791070

IUPAC2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane
SMILESCC(C(F)F)(C(F)(F)F)C(F)(OC(F)(C(F)(F)F)C(C)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F18O/c1-5(3(13)14,9(19,20)21)7(17,11(25,26)27)31-8(18,12(28,29)30)6(2,4(15)16)10(22,23)24/h3-4H,1-2H3
InChIKeyVZQHRIPMNHMZFJ-UHFFFAOYSA-N
MW510.16 g/mol
LogP7.13
Rot. Bonds6

About 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane

2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane (PubChem CID 87791070) has the molecular formula C12H8F18O and a molecular weight of 510.16 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane.

Molecular Properties

Compound Name2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane
PubChem CID87791070
Molecular FormulaC12H8F18O
Molecular Weight510.16 g/mol
Exact Mass510.03
IUPAC Name2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane
SMILESCC(C(F)F)(C(F)(F)F)C(F)(OC(F)(C(F)(F)F)C(C)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F18O/c1-5(3(13)14,9(19,20)21)7(17,11(25,26)27)31-8(18,12(28,29)30)6(2,4(15)16)10(22,23)24/h3-4H,1-2H3
InChIKeyVZQHRIPMNHMZFJ-UHFFFAOYSA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.16
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane?
The IUPAC name of 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane (CID 87791070) is 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane.
What is the SMILES notation for 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane?
The canonical SMILES for 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane is CC(C(F)F)(C(F)(F)F)C(F)(OC(F)(C(F)(F)F)C(C)(C(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane?
The InChIKey is VZQHRIPMNHMZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F18O/c1-5(3(13)14,9(19,20)21)7(17,11(25,26)27)31-8(18,12(28,29)30)6(2,4(15)16)10(22,23)24/h3-4H,1-2H3.
What are the key properties of 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane?
2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane has a molecular weight of 510.16 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-[3-(difluoromethyl)-1,1,1,2,4,4,4-heptafluoro-3-methylbutan-2-yl]oxy-1,1,1,3,4,4,4-heptafluoro-2-methylbutane is sourced from PubChem (CID 87791070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).