N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C18H15BrF3N3 — CID 154558825

IUPACN-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccc(NCCNc2ccnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H15BrF3N3/c19-13-4-5-16-15(11-13)17(6-7-24-16)25-9-8-23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10-11,23H,8-9H2,(H,24,25)
InChIKeyHVBDQNMLKOXYLM-UHFFFAOYSA-N
MW410.24 g/mol
LogP5.54
Rot. Bonds5

About N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 154558825) has the molecular formula C18H15BrF3N3 and a molecular weight of 410.24 g/mol. Its IUPAC name is N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID154558825
Molecular FormulaC18H15BrF3N3
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC NameN-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccc(NCCNc2ccnc3ccc(Br)cc23)c1
InChIInChI=1S/C18H15BrF3N3/c19-13-4-5-16-15(11-13)17(6-7-24-16)25-9-8-23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10-11,23H,8-9H2,(H,24,25)
InChIKeyHVBDQNMLKOXYLM-UHFFFAOYSA-N
XLogP5.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.24
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-bromoquinolin-4-yl)amino]ethyl]-2,2-dimethylpropanamide
CID 133326780
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
N-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62698775
N-[2-[(6-bromoquinolin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397399
6,7-diethoxy-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 50877956
6-bromo-4-(trifluoromethyl)quinoline
CID 135234308
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
2-[[6-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 141322057
3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
N'-(2,3-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54809449
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042

Frequently Asked Questions

What is the IUPAC name of N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 154558825) is N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is FC(F)(F)c1cccc(NCCNc2ccnc3ccc(Br)cc23)c1.
What is the InChIKey of N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is HVBDQNMLKOXYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3/c19-13-4-5-16-15(11-13)17(6-7-24-16)25-9-8-23-14-3-1-2-12(10-14)18(20,21)22/h1-7,10-11,23H,8-9H2,(H,24,25).
What are the key properties of N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 410.24 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 154558825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).