1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C13H9F9O2 — CID 146006516

IUPAC1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCCOc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H9F9O2/c1-2-24-8-5-3-4-7(6-8)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3
InChIKeyDVISKSICVKKBHJ-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.74
Rot. Bonds6

About 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146006516) has the molecular formula C13H9F9O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146006516
Molecular FormulaC13H9F9O2
Molecular Weight368.20 g/mol
Exact Mass368.05
IUPAC Name1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESCCOc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C13H9F9O2/c1-2-24-8-5-3-4-7(6-8)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3
InChIKeyDVISKSICVKKBHJ-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
1-(3-ethoxyphenyl)-2-(ethylamino)-2-methylpropan-1-one
CID 116566228
2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
methyl 3-ethoxybenzoate
CID 3267781
(3-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 62801807
2-(3-ethoxyphenyl)-2-oxoacetaldehyde
CID 19004915
bromobenzene;3-ethoxybenzoic acid
CID 174626248
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-[3,5-bis(trifluoromethyl)phenyl]-3-ethoxybenzamide
CID 1371534
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146006516) is 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is CCOc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is DVISKSICVKKBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O2/c1-2-24-8-5-3-4-7(6-8)9(23)10(14,15)11(16,17)12(18,19)13(20,21)22/h3-6H,2H2,1H3.
What are the key properties of 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 368.20 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146006516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).