5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline

C16H6F6N2 — CID 139881244

IUPAC5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline
SMILESNc1cc(C#CC#Cc2cc(N)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C16H6F6N2/c17-11-7(5-9(23)13(19)15(11)21)3-1-2-4-8-6-10(24)14(20)16(22)12(8)18/h5-6H,23-24H2
InChIKeyIYJLFHKZJFOXQM-UHFFFAOYSA-N
MW340.23 g/mol
LogP3.09
Rot. Bonds

About 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline

5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline (PubChem CID 139881244) has the molecular formula C16H6F6N2 and a molecular weight of 340.23 g/mol. Its IUPAC name is 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound Name5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline
PubChem CID139881244
Molecular FormulaC16H6F6N2
Molecular Weight340.23 g/mol
Exact Mass340.04
IUPAC Name5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline
SMILESNc1cc(C#CC#Cc2cc(N)c(F)c(F)c2F)c(F)c(F)c1F
InChIInChI=1S/C16H6F6N2/c17-11-7(5-9(23)13(19)15(11)21)3-1-2-4-8-6-10(24)14(20)16(22)12(8)18/h5-6H,23-24H2
InChIKeyIYJLFHKZJFOXQM-UHFFFAOYSA-N
XLogP3.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline?
The IUPAC name of 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline (CID 139881244) is 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline?
The canonical SMILES for 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline is Nc1cc(C#CC#Cc2cc(N)c(F)c(F)c2F)c(F)c(F)c1F.
What is the InChIKey of 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline?
The InChIKey is IYJLFHKZJFOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F6N2/c17-11-7(5-9(23)13(19)15(11)21)3-1-2-4-8-6-10(24)14(20)16(22)12(8)18/h5-6H,23-24H2.
What are the key properties of 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline?
5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline has a molecular weight of 340.23 g/mol, XLogP of 3.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-amino-2,3,4-trifluorophenyl)buta-1,3-diynyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 139881244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).