2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine

C25H14ClF4N3 — CID 70660021

IUPAC2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine
SMILESFc1ccc(Cl)cc1-c1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccccc2n1
InChIInChI=1S/C25H14ClF4N3/c26-15-6-8-19(27)18(12-15)24-13-23(16-3-1-2-4-20(16)32-24)33-21-9-10-31-22-11-14(25(28,29)30)5-7-17(21)22/h1-13H,(H,31,32,33)
InChIKeyKZZZMKASHUBCAN-UHFFFAOYSA-N
MW467.85 g/mol
LogP8.00
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine

2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine (PubChem CID 70660021) has the molecular formula C25H14ClF4N3 and a molecular weight of 467.85 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine
PubChem CID70660021
Molecular FormulaC25H14ClF4N3
Molecular Weight467.85 g/mol
Exact Mass467.08
IUPAC Name2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine
SMILESFc1ccc(Cl)cc1-c1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccccc2n1
InChIInChI=1S/C25H14ClF4N3/c26-15-6-8-19(27)18(12-15)24-13-23(16-3-1-2-4-20(16)32-24)33-21-9-10-31-22-11-14(25(28,29)30)5-7-17(21)22/h1-13H,(H,31,32,33)
InChIKeyKZZZMKASHUBCAN-UHFFFAOYSA-N
XLogP8.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.85
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine (CID 70660021) is 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine is Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)c2ccccc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine?
The InChIKey is KZZZMKASHUBCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4N3/c26-15-6-8-19(27)18(12-15)24-13-23(16-3-1-2-4-20(16)32-24)33-21-9-10-31-22-11-14(25(28,29)30)5-7-17(21)22/h1-13H,(H,31,32,33).
What are the key properties of 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine?
2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine has a molecular weight of 467.85 g/mol, XLogP of 8.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine is sourced from PubChem (CID 70660021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).