1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium

C18H28FN6+ — CID 7383939

IUPAC1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H27FN6/c1-5-15(17-20-21-22-25(17)18(2,3)4)23-10-12-24(13-11-23)16-9-7-6-8-14(16)19/h6-9,15H,5,10-13H2,1-4H3/p+1/t15-/m0/s1
InChIKeyQNGQBOLHJPYZPT-HNNXBMFYSA-O
MW347.46 g/mol
LogP1.42
Rot. Bonds4

About 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium (PubChem CID 7383939) has the molecular formula C18H28FN6+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
PubChem CID7383939
Molecular FormulaC18H28FN6+
Molecular Weight347.46 g/mol
Exact Mass347.24
IUPAC Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium
SMILESCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H27FN6/c1-5-15(17-20-21-22-25(17)18(2,3)4)23-10-12-24(13-11-23)16-9-7-6-8-14(16)19/h6-9,15H,5,10-13H2,1-4H3/p+1/t15-/m0/s1
InChIKeyQNGQBOLHJPYZPT-HNNXBMFYSA-O
XLogP1.42
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384038
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 7384018
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazin-4-ium
CID 7384242
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-(2-fluorophenyl)-4-[(S)-(2-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazin-4-ium
CID 7388066
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7383966
1-(2-fluorophenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-4-ium
CID 7387964
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7383943
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6985994
[4-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 7383929
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium?
The IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium (CID 7383939) is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium is CC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium?
The InChIKey is QNGQBOLHJPYZPT-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H27FN6/c1-5-15(17-20-21-22-25(17)18(2,3)4)23-10-12-24(13-11-23)16-9-7-6-8-14(16)19/h6-9,15H,5,10-13H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium?
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium has a molecular weight of 347.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazin-1-ium is sourced from PubChem (CID 7383939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).