6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine

C16H12BrF3N4 — CID 123846358

IUPAC6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine
SMILESCc1nc(C(F)(F)F)ccc1Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C16H12BrF3N4/c1-8-12(4-5-14(23-8)16(18,19)20)24-15-10-6-9(17)2-3-13(10)22-7-11(15)21/h2-7H,21H2,1H3,(H,22,24)
InChIKeyJNMJERYPAPYKDG-UHFFFAOYSA-N
MW397.20 g/mol
LogP5.05
Rot. Bonds2

About 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine

6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine (PubChem CID 123846358) has the molecular formula C16H12BrF3N4 and a molecular weight of 397.20 g/mol. Its IUPAC name is 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine
PubChem CID123846358
Molecular FormulaC16H12BrF3N4
Molecular Weight397.20 g/mol
Exact Mass396.02
IUPAC Name6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine
SMILESCc1nc(C(F)(F)F)ccc1Nc1c(N)cnc2ccc(Br)cc12
InChIInChI=1S/C16H12BrF3N4/c1-8-12(4-5-14(23-8)16(18,19)20)24-15-10-6-9(17)2-3-13(10)22-7-11(15)21/h2-7H,21H2,1H3,(H,22,24)
InChIKeyJNMJERYPAPYKDG-UHFFFAOYSA-N
XLogP5.05
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.20
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-N-(5-bromo-2-fluorophenyl)quinoline-3,4-diamine
CID 43621343
6-bromo-4-N-(5-fluoro-2-methylphenyl)quinoline-3,4-diamine
CID 43621257
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
6-bromo-4-N-(3,4-difluorophenyl)quinoline-3,4-diamine
CID 43621240
3-[(3-amino-6-bromoquinolin-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115358199
6-bromo-4-N-(3-bromo-4-fluorophenyl)quinoline-3,4-diamine
CID 104775577
6-bromo-4-N-[6-(3-methyloxetan-3-yl)-3-pyridinyl]quinoline-3,4-diamine
CID 90422722
5-N-[4-bromo-2-(trifluoromethyl)phenyl]-6-methylpyridine-2,5-diamine
CID 174645527
6-bromo-4-N-cyclopentylquinoline-3,4-diamine
CID 43621174
6-bromo-4-N-[2-(dimethylamino)ethyl]quinoline-3,4-diamine
CID 43621177
6-bromo-4-N-[1-(furan-2-yl)ethyl]quinoline-3,4-diamine
CID 43621334
6-bromo-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinoline-3,4-diamine
CID 61282549

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine (CID 123846358) is 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine is Cc1nc(C(F)(F)F)ccc1Nc1c(N)cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine?
The InChIKey is JNMJERYPAPYKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4/c1-8-12(4-5-14(23-8)16(18,19)20)24-15-10-6-9(17)2-3-13(10)22-7-11(15)21/h2-7H,21H2,1H3,(H,22,24).
What are the key properties of 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine?
6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine has a molecular weight of 397.20 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine is sourced from PubChem (CID 123846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).