6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine

C16H11BrF3N3 — CID 118077835

IUPAC6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3/c17-10-4-5-14-12(7-10)15(13(21)8-22-14)23-11-3-1-2-9(6-11)16(18,19)20/h1-8H,21H2,(H,22,23)
InChIKeyALJVSYWESJXLEP-UHFFFAOYSA-N
MW382.18 g/mol
LogP5.34
Rot. Bonds2

About 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine

6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine (PubChem CID 118077835) has the molecular formula C16H11BrF3N3 and a molecular weight of 382.18 g/mol. Its IUPAC name is 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
PubChem CID118077835
Molecular FormulaC16H11BrF3N3
Molecular Weight382.18 g/mol
Exact Mass381.01
IUPAC Name6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
SMILESNc1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3/c17-10-4-5-14-12(7-10)15(13(21)8-22-14)23-11-3-1-2-9(6-11)16(18,19)20/h1-8H,21H2,(H,22,23)
InChIKeyALJVSYWESJXLEP-UHFFFAOYSA-N
XLogP5.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine (CID 118077835) is 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine is Nc1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine?
The InChIKey is ALJVSYWESJXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3/c17-10-4-5-14-12(7-10)15(13(21)8-22-14)23-11-3-1-2-9(6-11)16(18,19)20/h1-8H,21H2,(H,22,23).
What are the key properties of 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine?
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine has a molecular weight of 382.18 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine is sourced from PubChem (CID 118077835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).