1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

C24H40ClFN2 — CID 23141599

IUPAC1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(F)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C24H39FN2.ClH/c1-6-7-10-26-11-13-27(14-12-26)22-15-20(25)8-9-21(22)19-16-23(2,3)18-24(4,5)17-19;/h8-9,15,19H,6-7,10-14,16-18H2,1-5H3;1H
InChIKeyCODHGASZKMPFOU-UHFFFAOYSA-N
MW411.05 g/mol
LogP6.49
Rot. Bonds5

About 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride

1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (PubChem CID 23141599) has the molecular formula C24H40ClFN2 and a molecular weight of 411.05 g/mol. Its IUPAC name is 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
PubChem CID23141599
Molecular FormulaC24H40ClFN2
Molecular Weight411.05 g/mol
Exact Mass410.29
IUPAC Name1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
SMILESCCCCN1CCN(c2cc(F)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl
InChIInChI=1S/C24H39FN2.ClH/c1-6-7-10-26-11-13-27(14-12-26)22-15-20(25)8-9-21(22)19-16-23(2,3)18-24(4,5)17-19;/h8-9,15,19H,6-7,10-14,16-18H2,1-5H3;1H
InChIKeyCODHGASZKMPFOU-UHFFFAOYSA-N
XLogP6.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.05
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 23142557
1-[5-methoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141674
1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
CID 58767790
1-butyl-4-[6-(3,3,5,5-tetramethylcyclohexyl)-1,3-benzodioxol-5-yl]piperazine
CID 11988824
1-[4,5-dimethoxy-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-pentylpiperazine;hydrochloride
CID 23141939
4-[4-(4-butylpiperazin-1-yl)-3-(3,3,5,5-tetramethylcyclohexyl)phenyl]morpholine;hydrochloride
CID 23142311
1-butyl-4-[4-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-3,6-dihydro-2H-pyridine;hydrochloride
CID 23142400
1-butyl-4-[2-(3,3,4,4-tetramethylcyclopentyl)phenyl]piperazine
CID 11198672
1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142878
1-butyl-4-[4-(3-methoxypyrrolidin-1-yl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141658
1-[4-methyl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 11245244

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The IUPAC name of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride (CID 23141599) is 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The canonical SMILES for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is CCCCN1CCN(c2cc(F)ccc2C2CC(C)(C)CC(C)(C)C2)CC1.Cl.
What is the InChIKey of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
The InChIKey is CODHGASZKMPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN2.ClH/c1-6-7-10-26-11-13-27(14-12-26)22-15-20(25)8-9-21(22)19-16-23(2,3)18-24(4,5)17-19;/h8-9,15,19H,6-7,10-14,16-18H2,1-5H3;1H.
What are the key properties of 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride?
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride has a molecular weight of 411.05 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride is sourced from PubChem (CID 23141599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).