3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine

C13H12F18N2 — CID 18546615

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(CCN)C(F)(F)F
InChIInChI=1S/C13H12F18N2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4,32-33H2
InChIKeyKKGJMRUECGFNKU-UHFFFAOYSA-N
MW538.22 g/mol
LogP5.40
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine (PubChem CID 18546615) has the molecular formula C13H12F18N2 and a molecular weight of 538.22 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine
PubChem CID18546615
Molecular FormulaC13H12F18N2
Molecular Weight538.22 g/mol
Exact Mass538.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(CCN)C(F)(F)F
InChIInChI=1S/C13H12F18N2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4,32-33H2
InChIKeyKKGJMRUECGFNKU-UHFFFAOYSA-N
XLogP5.40
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.22
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine (CID 18546615) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine is NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(CCN)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine?
The InChIKey is KKGJMRUECGFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F18N2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4,32-33H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine has a molecular weight of 538.22 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-10-(trifluoromethyl)dodecane-1,12-diamine is sourced from PubChem (CID 18546615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).