2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione

C14H5F9O2 — CID 11710560

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C14H5F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-5-9(24)6-3-1-2-4-7(6)10(8)25/h1-5H
InChIKeyMEVGRJLPQGEMLY-UHFFFAOYSA-N
MW376.17 g/mol
LogP4.46
Rot. Bonds3

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione

2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione (PubChem CID 11710560) has the molecular formula C14H5F9O2 and a molecular weight of 376.17 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione
PubChem CID11710560
Molecular FormulaC14H5F9O2
Molecular Weight376.17 g/mol
Exact Mass376.01
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione
SMILESO=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc21
InChIInChI=1S/C14H5F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-5-9(24)6-3-1-2-4-7(6)10(8)25/h1-5H
InChIKeyMEVGRJLPQGEMLY-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.17
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfanylnaphthalene-1,4-dione
CID 139943484
2-methylnaphthalene-1,4-dione
CID 102070817
2-chloronaphthalene-1,4-dione
CID 12503870
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
1-(dimethylamino)-4-(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 15194752
3-(trifluoromethyl)phenalen-1-one
CID 1040288
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
CID 14831726
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
phenanthrene-9,10-dione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione (CID 11710560) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione is O=C1C=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione?
The InChIKey is MEVGRJLPQGEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-5-9(24)6-3-1-2-4-7(6)10(8)25/h1-5H.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione has a molecular weight of 376.17 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione is sourced from PubChem (CID 11710560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).