1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium

C17H19ClFN2+ — CID 6943088

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
SMILESFc1cccc(Cl)c1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18ClFN2/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13H2/p+1
InChIKeyXZNAYMUMQYZNOU-UHFFFAOYSA-O
MW305.80 g/mol
LogP2.38
Rot. Bonds3

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium

1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium (PubChem CID 6943088) has the molecular formula C17H19ClFN2+ and a molecular weight of 305.80 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
PubChem CID6943088
Molecular FormulaC17H19ClFN2+
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
SMILESFc1cccc(Cl)c1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H18ClFN2/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13H2/p+1
InChIKeyXZNAYMUMQYZNOU-UHFFFAOYSA-O
XLogP2.38
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
1,4-bis[(2,6-difluorophenyl)methyl]piperazine-1,4-diium
CID 6957083
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360325
1-[(2,6-difluorophenyl)methyl]pyrrolidin-1-ium
CID 2247087
2-(2-chloro-6-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 3595637
1-[(2,6-difluorophenyl)methyl]piperidin-1-ium
CID 6929042
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8921894
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
(2R,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholin-4-ium
CID 2059242
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium (CID 6943088) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium is Fc1cccc(Cl)c1C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium?
The InChIKey is XZNAYMUMQYZNOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClFN2/c18-16-7-4-8-17(19)15(16)13-20-9-11-21(12-10-20)14-5-2-1-3-6-14/h1-8H,9-13H2/p+1.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium?
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium has a molecular weight of 305.80 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 6943088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).