N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine

C28H12F12IN3 — CID 132538511

IUPACN-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine
SMILESFC(F)(F)c1cc(C(F)(F)F)c2ccc(N(c3ccc(I)cc3)c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4c3)cc2n1
InChIInChI=1S/C28H12F12IN3/c29-25(30,31)19-11-23(27(35,36)37)42-21-9-15(5-7-17(19)21)44(14-3-1-13(41)2-4-14)16-6-8-18-20(26(32,33)34)12-24(28(38,39)40)43-22(18)10-16/h1-12H
InChIKeyCIIPXWXTBNMOCO-UHFFFAOYSA-N
MW745.30 g/mol
LogP10.93
Rot. Bonds3

About N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine

N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine (PubChem CID 132538511) has the molecular formula C28H12F12IN3 and a molecular weight of 745.30 g/mol. Its IUPAC name is N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine.

Molecular Properties

Compound NameN-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine
PubChem CID132538511
Molecular FormulaC28H12F12IN3
Molecular Weight745.30 g/mol
Exact Mass744.99
IUPAC NameN-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine
SMILESFC(F)(F)c1cc(C(F)(F)F)c2ccc(N(c3ccc(I)cc3)c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4c3)cc2n1
InChIInChI=1S/C28H12F12IN3/c29-25(30,31)19-11-23(27(35,36)37)42-21-9-15(5-7-17(19)21)44(14-3-1-13(41)2-4-14)16-6-8-18-20(26(32,33)34)12-24(28(38,39)40)43-22(18)10-16/h1-12H
InChIKeyCIIPXWXTBNMOCO-UHFFFAOYSA-N
XLogP10.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.30
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine?
The IUPAC name of N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine (CID 132538511) is N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine.
What is the SMILES notation for N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine?
The canonical SMILES for N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine is FC(F)(F)c1cc(C(F)(F)F)c2ccc(N(c3ccc(I)cc3)c3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4c3)cc2n1.
What is the InChIKey of N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine?
The InChIKey is CIIPXWXTBNMOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12F12IN3/c29-25(30,31)19-11-23(27(35,36)37)42-21-9-15(5-7-17(19)21)44(14-3-1-13(41)2-4-14)16-6-8-18-20(26(32,33)34)12-24(28(38,39)40)43-22(18)10-16/h1-12H.
What are the key properties of N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine?
N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine has a molecular weight of 745.30 g/mol, XLogP of 10.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(trifluoromethyl)quinolin-7-yl]-N-(4-iodophenyl)-2,4-bis(trifluoromethyl)quinolin-7-amine is sourced from PubChem (CID 132538511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).