N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine

C17H12F9NO2 — CID 156647654

IUPACN-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
SMILESCc1c(F)c(F)c(OCCNCCOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F9NO2/c1-6-7(18)12(23)16(13(24)8(6)19)28-4-2-27-3-5-29-17-14(25)10(21)9(20)11(22)15(17)26/h27H,2-5H2,1H3
InChIKeyUZCBWVYAGCQTSE-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.29
Rot. Bonds8

About N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine

N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine (PubChem CID 156647654) has the molecular formula C17H12F9NO2 and a molecular weight of 433.27 g/mol. Its IUPAC name is N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
PubChem CID156647654
Molecular FormulaC17H12F9NO2
Molecular Weight433.27 g/mol
Exact Mass433.07
IUPAC NameN-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine
SMILESCc1c(F)c(F)c(OCCNCCOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F9NO2/c1-6-7(18)12(23)16(13(24)8(6)19)28-4-2-27-3-5-29-17-14(25)10(21)9(20)11(22)15(17)26/h27H,2-5H2,1H3
InChIKeyUZCBWVYAGCQTSE-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methoxy-N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]ethanamine
CID 55092755
1,2,3,4,5-pentafluoro-6-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzene
CID 2833797
2-methoxy-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]ethanamine
CID 103290282
N-ethyl-4-(2,3,4,5,6-pentafluorophenoxy)butan-1-amine
CID 62583045
3-ethoxy-N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]propan-1-amine
CID 103290316
1-cyclopropyl-N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]ethanamine
CID 62585092
3-(2,3,4,5,6-pentafluorophenoxy)propanal
CID 63039667
ethane;1-ethoxy-2,3,6-trifluoro-4,5-dimethylbenzene
CID 142106522
dimethyl-bis[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]azanium
CID 155656975
N-[2-(2,6-difluorophenoxy)ethyl]-2-methoxyethanamine
CID 81269641
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
trimethyl-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]silane
CID 91696456

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine?
The IUPAC name of N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine (CID 156647654) is N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine.
What is the SMILES notation for N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine?
The canonical SMILES for N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine is Cc1c(F)c(F)c(OCCNCCOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine?
The InChIKey is UZCBWVYAGCQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO2/c1-6-7(18)12(23)16(13(24)8(6)19)28-4-2-27-3-5-29-17-14(25)10(21)9(20)11(22)15(17)26/h27H,2-5H2,1H3.
What are the key properties of N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine?
N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine has a molecular weight of 433.27 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl]-2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethanamine is sourced from PubChem (CID 156647654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).