1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate

C11H16F6O2 — CID 146606383

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-3-5-6-7(4-2)8(18)19-9(10(12,13)14)11(15,16)17/h7,9H,3-6H2,1-2H3
InChIKeyMJZLVPYYRJILSW-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.24
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate (PubChem CID 146606383) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate
PubChem CID146606383
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-3-5-6-7(4-2)8(18)19-9(10(12,13)14)11(15,16)17/h7,9H,3-6H2,1-2H3
InChIKeyMJZLVPYYRJILSW-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate (CID 146606383) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate?
The InChIKey is MJZLVPYYRJILSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-3-5-6-7(4-2)8(18)19-9(10(12,13)14)11(15,16)17/h7,9H,3-6H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate has a molecular weight of 294.24 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethylhexanoate is sourced from PubChem (CID 146606383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).