4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline

C15H4Cl6F8N2 — CID 18365782

IUPAC4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline
SMILESNc1c(F)c(F)c(C(c2c(F)c(F)c(N)c(F)c2F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(F)c1F
InChIInChI=1S/C15H4Cl6F8N2/c16-14(17,18)13(15(19,20)21,1-3(22)7(26)11(30)8(27)4(1)23)2-5(24)9(28)12(31)10(29)6(2)25/h30-31H2
InChIKeyBAXFVDUYPXJNRF-UHFFFAOYSA-N
MW576.91 g/mol
LogP6.99
Rot. Bonds2

About 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline

4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline (PubChem CID 18365782) has the molecular formula C15H4Cl6F8N2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound Name4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline
PubChem CID18365782
Molecular FormulaC15H4Cl6F8N2
Molecular Weight576.91 g/mol
Exact Mass573.84
IUPAC Name4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline
SMILESNc1c(F)c(F)c(C(c2c(F)c(F)c(N)c(F)c2F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(F)c1F
InChIInChI=1S/C15H4Cl6F8N2/c16-14(17,18)13(15(19,20)21,1-3(22)7(26)11(30)8(27)4(1)23)2-5(24)9(28)12(31)10(29)6(2)25/h30-31H2
InChIKeyBAXFVDUYPXJNRF-UHFFFAOYSA-N
XLogP6.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline (CID 18365782) is 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline is Nc1c(F)c(F)c(C(c2c(F)c(F)c(N)c(F)c2F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)c(F)c1F.
What is the InChIKey of 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is BAXFVDUYPXJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4Cl6F8N2/c16-14(17,18)13(15(19,20)21,1-3(22)7(26)11(30)8(27)4(1)23)2-5(24)9(28)12(31)10(29)6(2)25/h30-31H2.
What are the key properties of 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline?
4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 576.91 g/mol, XLogP of 6.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexachloropropan-2-yl]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 18365782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).