3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one

C15H17F5O — CID 114963755

IUPAC3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F5O/c1-3-5-6-8(4-2)7-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h8H,3-7H2,1-2H3
InChIKeyMLFJEOAWFLBOFR-UHFFFAOYSA-N
MW308.29 g/mol
LogP5.17
Rot. Bonds7

About 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one

3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one (PubChem CID 114963755) has the molecular formula C15H17F5O and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
PubChem CID114963755
Molecular FormulaC15H17F5O
Molecular Weight308.29 g/mol
Exact Mass308.12
IUPAC Name3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F5O/c1-3-5-6-8(4-2)7-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h8H,3-7H2,1-2H3
InChIKeyMLFJEOAWFLBOFR-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.29
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
zinc bis(3-ethylheptanoate)
CID 159696376
1-(2,4-difluorophenyl)-4-ethyloctan-2-one
CID 64558686
3-ethyl-1-(1-methylpyrazol-3-yl)heptan-1-one
CID 65195809
3-ethylheptaneperoxoic acid
CID 54542102
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
1-butan-2-ylsulfanyl-4-ethyloctan-2-one
CID 65136738
1-(4-amino-3-methylphenyl)-3-ethylheptan-1-one
CID 116553874
3-ethylhexadecanoic acid
CID 14298660
bis(3-ethyloctanoic acid);nickel
CID 176656697

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one (CID 114963755) is 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one is CCCCC(CC)CC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one?
The InChIKey is MLFJEOAWFLBOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O/c1-3-5-6-8(4-2)7-9(21)10-11(16)13(18)15(20)14(19)12(10)17/h8H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one?
3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one has a molecular weight of 308.29 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,3,4,5,6-pentafluorophenyl)heptan-1-one is sourced from PubChem (CID 114963755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).