N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine

C17H13F10N3 — CID 15493264

IUPACN'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine
SMILESCN(CCNc1c(F)c(F)c(F)c(F)c1F)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F10N3/c1-30(4-2-28-16-12(24)8(20)6(18)9(21)13(16)25)5-3-29-17-14(26)10(22)7(19)11(23)15(17)27/h28-29H,2-5H2,1H3
InChIKeyBFCAUVZIVKKODJ-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.53
Rot. Bonds8

About N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine

N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine (PubChem CID 15493264) has the molecular formula C17H13F10N3 and a molecular weight of 449.29 g/mol. Its IUPAC name is N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine
PubChem CID15493264
Molecular FormulaC17H13F10N3
Molecular Weight449.29 g/mol
Exact Mass449.09
IUPAC NameN'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine
SMILESCN(CCNc1c(F)c(F)c(F)c(F)c1F)CCNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F10N3/c1-30(4-2-28-16-12(24)8(20)6(18)9(21)13(16)25)5-3-29-17-14(26)10(22)7(19)11(23)15(17)27/h28-29H,2-5H2,1H3
InChIKeyBFCAUVZIVKKODJ-UHFFFAOYSA-N
XLogP4.53
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine (CID 15493264) is N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine is CN(CCNc1c(F)c(F)c(F)c(F)c1F)CCNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine?
The InChIKey is BFCAUVZIVKKODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F10N3/c1-30(4-2-28-16-12(24)8(20)6(18)9(21)13(16)25)5-3-29-17-14(26)10(22)7(19)11(23)15(17)27/h28-29H,2-5H2,1H3.
What are the key properties of N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine?
N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine has a molecular weight of 449.29 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[2-(2,3,4,5,6-pentafluoroanilino)ethyl]-N-(2,3,4,5,6-pentafluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 15493264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).