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

C14H12F20N2 — CID 19768118

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCC(F)(C(F)(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/C14H12F20N2/c15-5(1-3-35,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(16,2-4-36)14(32,33)34/h1-4,35-36H2
InChIKeyCIJKEZIXPACBQV-UHFFFAOYSA-N
MW588.22 g/mol
LogP6.04
Rot. Bonds11

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

3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine (PubChem CID 19768118) has the molecular formula C14H12F20N2 and a molecular weight of 588.22 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine
PubChem CID19768118
Molecular FormulaC14H12F20N2
Molecular Weight588.22 g/mol
Exact Mass588.07
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine
SMILESNCCC(F)(C(F)(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/C14H12F20N2/c15-5(1-3-35,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(16,2-4-36)14(32,33)34/h1-4,35-36H2
InChIKeyCIJKEZIXPACBQV-UHFFFAOYSA-N
XLogP6.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.22
LogP ≤ 56.04
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 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine?
The IUPAC name of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine (CID 19768118) is 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine is NCCC(F)(C(F)(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 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine?
The InChIKey is CIJKEZIXPACBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F20N2/c15-5(1-3-35,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(16,2-4-36)14(32,33)34/h1-4,35-36H2.
What are the key properties of 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine?
3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine has a molecular weight of 588.22 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,8,8,9,9,10-tetradecafluoro-3,10-bis(trifluoromethyl)dodecane-1,12-diamine is sourced from PubChem (CID 19768118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).