1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one

C13H13F12NO — CID 3576017

IUPAC1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H13F12NO/c14-7(15)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(27)26-5-3-1-2-4-6-26/h7H,1-6H2
InChIKeyCUFDMFNPSWRTSY-UHFFFAOYSA-N
MW427.23 g/mol
LogP4.83
Rot. Bonds6

About 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one

1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one (PubChem CID 3576017) has the molecular formula C13H13F12NO and a molecular weight of 427.23 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one
PubChem CID3576017
Molecular FormulaC13H13F12NO
Molecular Weight427.23 g/mol
Exact Mass427.08
IUPAC Name1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H13F12NO/c14-7(15)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(27)26-5-3-1-2-4-6-26/h7H,1-6H2
InChIKeyCUFDMFNPSWRTSY-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one (CID 3576017) is 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one is O=C(N1CCCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one?
The InChIKey is CUFDMFNPSWRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F12NO/c14-7(15)9(16,17)11(20,21)13(24,25)12(22,23)10(18,19)8(27)26-5-3-1-2-4-6-26/h7H,1-6H2.
What are the key properties of 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one?
1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one has a molecular weight of 427.23 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one is sourced from PubChem (CID 3576017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).