N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine

C15H22F12N2 — CID 89380893

IUPACN-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F12N2/c1-29(2)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28H,3-9H2,1-2H3
InChIKeyRIMBYXORCRECFJ-UHFFFAOYSA-N
MW458.33 g/mol
LogP5.34
Rot. Bonds11

About N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine

N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 89380893) has the molecular formula C15H22F12N2 and a molecular weight of 458.33 g/mol. Its IUPAC name is N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID89380893
Molecular FormulaC15H22F12N2
Molecular Weight458.33 g/mol
Exact Mass458.16
IUPAC NameN-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F12N2/c1-29(2)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28H,3-9H2,1-2H3
InChIKeyRIMBYXORCRECFJ-UHFFFAOYSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine (CID 89380893) is N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCCC(CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RIMBYXORCRECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F12N2/c1-29(2)7-3-5-28-6-4-10(13(19,20)21)8-11(16,17)9-12(18,14(22,23)24)15(25,26)27/h10,28H,3-9H2,1-2H3.
What are the key properties of N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine?
N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 458.33 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 89380893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).