N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine

C15H8F10N2 — CID 4654763

IUPACN,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine
SMILESFc1c(F)c(F)c(NCCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H8F10N2/c16-4-6(18)10(22)14(11(23)7(4)19)26-2-1-3-27-15-12(24)8(20)5(17)9(21)13(15)25/h26-27H,1-3H2
InChIKeyCQRXAMWDCKVCGU-UHFFFAOYSA-N
MW406.22 g/mol
LogP4.99
Rot. Bonds6

About N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine

N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine (PubChem CID 4654763) has the molecular formula C15H8F10N2 and a molecular weight of 406.22 g/mol. Its IUPAC name is N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine
PubChem CID4654763
Molecular FormulaC15H8F10N2
Molecular Weight406.22 g/mol
Exact Mass406.05
IUPAC NameN,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine
SMILESFc1c(F)c(F)c(NCCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C15H8F10N2/c16-4-6(18)10(22)14(11(23)7(4)19)26-2-1-3-27-15-12(24)8(20)5(17)9(21)13(15)25/h26-27H,1-3H2
InChIKeyCQRXAMWDCKVCGU-UHFFFAOYSA-N
XLogP4.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine (CID 4654763) is N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine is Fc1c(F)c(F)c(NCCCNc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine?
The InChIKey is CQRXAMWDCKVCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F10N2/c16-4-6(18)10(22)14(11(23)7(4)19)26-2-1-3-27-15-12(24)8(20)5(17)9(21)13(15)25/h26-27H,1-3H2.
What are the key properties of N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine?
N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine has a molecular weight of 406.22 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,3,4,5,6-pentafluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 4654763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).