1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one

C7H2F12O — CID 175056304

IUPAC1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
SMILESO=C(CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F12O/c8-1-2(20)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1H2
InChIKeyOLGXIIJIYGXSEV-UHFFFAOYSA-N
MW330.07 g/mol
LogP3.63
Rot. Bonds5

About 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one

1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one (PubChem CID 175056304) has the molecular formula C7H2F12O and a molecular weight of 330.07 g/mol. Its IUPAC name is 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one.

Molecular Properties

Compound Name1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
PubChem CID175056304
Molecular FormulaC7H2F12O
Molecular Weight330.07 g/mol
Exact Mass329.99
IUPAC Name1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
SMILESO=C(CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F12O/c8-1-2(20)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1H2
InChIKeyOLGXIIJIYGXSEV-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.07
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
CID 617328
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87197616
CID 87197616
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl chloride
CID 2782569
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoyl chloride
CID 155662844

Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one?
The IUPAC name of 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one (CID 175056304) is 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one.
What is the SMILES notation for 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one?
The canonical SMILES for 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one is O=C(CF)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one?
The InChIKey is OLGXIIJIYGXSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F12O/c8-1-2(20)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1H2.
What are the key properties of 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one?
1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one has a molecular weight of 330.07 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one is sourced from PubChem (CID 175056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).