N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine

C34H28F32N14 — CID 139257286

IUPACN,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)Cn1cc(CN(CCN(Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)nn1
InChIInChI=1S/C34H28F32N14/c35-19(36)27(51,52)31(59,60)23(43,44)11-77-7-15(67-71-77)3-75(4-16-8-78(72-68-16)12-24(45,46)32(61,62)28(53,54)20(37)38)1-2-76(5-17-9-79(73-69-17)13-25(47,48)33(63,64)29(55,56)21(39)40)6-18-10-80(74-70-18)14-26(49,50)34(65,66)30(57,58)22(41)42/h7-10,19-22H,1-6,11-14H2
InChIKeyOAAGEHXXOCEAGQ-UHFFFAOYSA-N
MW1240.63 g/mol
LogP9.44
Rot. Bonds31

About N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 139257286) has the molecular formula C34H28F32N14 and a molecular weight of 1240.63 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID139257286
Molecular FormulaC34H28F32N14
Molecular Weight1240.63 g/mol
Exact Mass1240.21
IUPAC NameN,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)Cn1cc(CN(CCN(Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)nn1
InChIInChI=1S/C34H28F32N14/c35-19(36)27(51,52)31(59,60)23(43,44)11-77-7-15(67-71-77)3-75(4-16-8-78(72-68-16)12-24(45,46)32(61,62)28(53,54)20(37)38)1-2-76(5-17-9-79(73-69-17)13-25(47,48)33(63,64)29(55,56)21(39)40)6-18-10-80(74-70-18)14-26(49,50)34(65,66)30(57,58)22(41)42/h7-10,19-22H,1-6,11-14H2
InChIKeyOAAGEHXXOCEAGQ-UHFFFAOYSA-N
XLogP9.44
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.63
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine (CID 139257286) is N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine is FC(F)C(F)(F)C(F)(F)C(F)(F)Cn1cc(CN(CCN(Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)Cc2cn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)nn2)nn1.
What is the InChIKey of N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is OAAGEHXXOCEAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F32N14/c35-19(36)27(51,52)31(59,60)23(43,44)11-77-7-15(67-71-77)3-75(4-16-8-78(72-68-16)12-24(45,46)32(61,62)28(53,54)20(37)38)1-2-76(5-17-9-79(73-69-17)13-25(47,48)33(63,64)29(55,56)21(39)40)6-18-10-80(74-70-18)14-26(49,50)34(65,66)30(57,58)22(41)42/h7-10,19-22H,1-6,11-14H2.
What are the key properties of N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1240.63 g/mol, XLogP of 9.44, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[[1-(2,2,3,3,4,4,5,5-octafluoropentyl)triazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 139257286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).