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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Related Compounds

6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
6-bromo-4-N-(3,4-difluorophenyl)quinoline-3,4-diamine
CID 43621240
6-bromo-4-N-(3-bromo-4-fluorophenyl)quinoline-3,4-diamine
CID 104775577
6-bromo-4-N-(5-bromo-2-fluorophenyl)quinoline-3,4-diamine
CID 43621343
6-bromo-4-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]quinoline-3,4-diamine
CID 123846358
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 154558825
6-bromo-4-N-(5-fluoro-2-methylphenyl)quinoline-3,4-diamine
CID 43621257
3-[(3-amino-6-bromoquinolin-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115358199
6-methyl-4-N-phenylquinoline-3,4-diamine
CID 142830758
6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705

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).