1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene

C10H7F13O — CID 19761971

IUPAC1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)OC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7F13O/c1-3(2)24-5(4(7(12,13)14)8(15,16)17)6(11,9(18,19)20)10(21,22)23/h3H,1-2H3
InChIKeyMHGCNRVXBNXBEA-UHFFFAOYSA-N
MW390.14 g/mol
LogP5.62
Rot. Bonds3

About 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene

1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene (PubChem CID 19761971) has the molecular formula C10H7F13O and a molecular weight of 390.14 g/mol. Its IUPAC name is 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene
PubChem CID19761971
Molecular FormulaC10H7F13O
Molecular Weight390.14 g/mol
Exact Mass390.03
IUPAC Name1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCC(C)OC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7F13O/c1-3(2)24-5(4(7(12,13)14)8(15,16)17)6(11,9(18,19)20)10(21,22)23/h3H,1-2H3
InChIKeyMHGCNRVXBNXBEA-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.14
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene?
The IUPAC name of 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene (CID 19761971) is 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene?
The canonical SMILES for 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene is CC(C)OC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene?
The InChIKey is MHGCNRVXBNXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F13O/c1-3(2)24-5(4(7(12,13)14)8(15,16)17)6(11,9(18,19)20)10(21,22)23/h3H,1-2H3.
What are the key properties of 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene?
1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene has a molecular weight of 390.14 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,5,5,5-heptafluoro-3-propan-2-yloxy-2,4-bis(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 19761971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).