7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium

C20H21ClFN3+2 — CID 9109540

IUPAC7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium
SMILESFc1ccccc1C[NH+]1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H19ClFN3/c21-16-5-6-17-19(13-16)23-8-7-20(17)25-11-9-24(10-12-25)14-15-3-1-2-4-18(15)22/h1-8,13H,9-12,14H2/p+2
InChIKeyXLTBFIUWJNUPHG-UHFFFAOYSA-P
MW357.86 g/mol
LogP2.35
Rot. Bonds3

About 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium

7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium (PubChem CID 9109540) has the molecular formula C20H21ClFN3+2 and a molecular weight of 357.86 g/mol. Its IUPAC name is 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium
PubChem CID9109540
Molecular FormulaC20H21ClFN3+2
Molecular Weight357.86 g/mol
Exact Mass357.14
IUPAC Name7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium
SMILESFc1ccccc1C[NH+]1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H19ClFN3/c21-16-5-6-17-19(13-16)23-8-7-20(17)25-11-9-24(10-12-25)14-15-3-1-2-4-18(15)22/h1-8,13H,9-12,14H2/p+2
InChIKeyXLTBFIUWJNUPHG-UHFFFAOYSA-P
XLogP2.35
TPSA21.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-chloro-4-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7786020
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
CID 7211832
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
(2R,6S)-4-(7-chloroquinolin-1-ium-4-yl)-2,6-dimethylmorpholine
CID 8000509
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]naphthalen-1-ol
CID 2475720
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium?
The IUPAC name of 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium (CID 9109540) is 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium.
What is the SMILES notation for 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium?
The canonical SMILES for 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium is Fc1ccccc1C[NH+]1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium?
The InChIKey is XLTBFIUWJNUPHG-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H19ClFN3/c21-16-5-6-17-19(13-16)23-8-7-20(17)25-11-9-24(10-12-25)14-15-3-1-2-4-18(15)22/h1-8,13H,9-12,14H2/p+2.
What are the key properties of 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium?
7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium has a molecular weight of 357.86 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]quinolin-1-ium is sourced from PubChem (CID 9109540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).