1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one

C18H25F7O — CID 11474766

IUPAC1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1(F)CC=C(C)CC1(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F7O/c1-3-4-5-6-7-8-9-14(26)15(19)11-10-13(2)12-16(15,20)17(21,22)18(23,24)25/h10H,3-9,11-12H2,1-2H3
InChIKeyQVNVFHCUMUTIQG-UHFFFAOYSA-N
MW390.38 g/mol
LogP6.66
Rot. Bonds9

About 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one

1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one (PubChem CID 11474766) has the molecular formula C18H25F7O and a molecular weight of 390.38 g/mol. Its IUPAC name is 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one
PubChem CID11474766
Molecular FormulaC18H25F7O
Molecular Weight390.38 g/mol
Exact Mass390.18
IUPAC Name1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)C1(F)CC=C(C)CC1(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F7O/c1-3-4-5-6-7-8-9-14(26)15(19)11-10-13(2)12-16(15,20)17(21,22)18(23,24)25/h10H,3-9,11-12H2,1-2H3
InChIKeyQVNVFHCUMUTIQG-UHFFFAOYSA-N
XLogP6.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one?
The IUPAC name of 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one (CID 11474766) is 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one.
What is the SMILES notation for 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one?
The canonical SMILES for 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one is CCCCCCCCC(=O)C1(F)CC=C(C)CC1(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one?
The InChIKey is QVNVFHCUMUTIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F7O/c1-3-4-5-6-7-8-9-14(26)15(19)11-10-13(2)12-16(15,20)17(21,22)18(23,24)25/h10H,3-9,11-12H2,1-2H3.
What are the key properties of 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one?
1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one has a molecular weight of 390.38 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,6-difluoro-4-methyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]nonan-1-one is sourced from PubChem (CID 11474766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).