6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline

C14H14BrF3N3+ — CID 7006503

IUPAC6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(N2CC[NH2+]CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1
InChIKeyNMODVQMGKQKWHA-UHFFFAOYSA-O
MW361.19 g/mol
LogP2.40
Rot. Bonds1

About 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline

6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline (PubChem CID 7006503) has the molecular formula C14H14BrF3N3+ and a molecular weight of 361.19 g/mol. Its IUPAC name is 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
PubChem CID7006503
Molecular FormulaC14H14BrF3N3+
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(N2CC[NH2+]CC2)c2cc(Br)ccc2n1
InChIInChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1
InChIKeyNMODVQMGKQKWHA-UHFFFAOYSA-O
XLogP2.40
TPSA32.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
CID 7006504
8-fluoro-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline
CID 7006509
4-(4-methylpiperazin-1-yl)-2,6-bis(trifluoromethyl)quinoline
CID 21029579
2-methyl-4-piperazin-4-ium-1-ylquinoline-6-carboxylic acid
CID 7137891
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
CID 2822622
2-[6-bromo-2-(trifluoromethyl)quinolin-4-yl]sulfanylethylazanium
CID 7016250
1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine
CID 91620600
4-[2,8-bis(trifluoromethyl)quinolin-4-yl]morpholine
CID 16728105
8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinoline
CID 2774821
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2809481
(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
[6-methyl-2-(trifluoromethyl)quinolin-4-yl]boronic acid
CID 75486024

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline?
The IUPAC name of 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline (CID 7006503) is 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline.
What is the SMILES notation for 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline?
The canonical SMILES for 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline is FC(F)(F)c1cc(N2CC[NH2+]CC2)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline?
The InChIKey is NMODVQMGKQKWHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13BrF3N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+1.
What are the key properties of 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline?
6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline has a molecular weight of 361.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-piperazin-4-ium-1-yl-2-(trifluoromethyl)quinoline is sourced from PubChem (CID 7006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).