4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine

C12H7F5N2O — CID 14512800

IUPAC4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
SMILESNc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(N)c1
InChIInChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)20-6-2-1-4(18)3-5(6)19/h1-3H,18-19H2
InChIKeyYREBKYNXLVXMFO-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.34
Rot. Bonds2

About 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine

4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine (PubChem CID 14512800) has the molecular formula C12H7F5N2O and a molecular weight of 290.19 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
PubChem CID14512800
Molecular FormulaC12H7F5N2O
Molecular Weight290.19 g/mol
Exact Mass290.05
IUPAC Name4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
SMILESNc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(N)c1
InChIInChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)20-6-2-1-4(18)3-5(6)19/h1-3H,18-19H2
InChIKeyYREBKYNXLVXMFO-UHFFFAOYSA-N
XLogP3.34
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine (CID 14512800) is 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine is Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)c(N)c1.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine?
The InChIKey is YREBKYNXLVXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O/c13-7-8(14)10(16)12(11(17)9(7)15)20-6-2-1-4(18)3-5(6)19/h1-3H,18-19H2.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine?
4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine has a molecular weight of 290.19 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine is sourced from PubChem (CID 14512800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).