(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C22H36FN2O2+ — CID 6959938

IUPAC(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/p+1/t17-,18-,19+/m1/s1
InChIKeyGFQKJOYOOVSYKW-QRVBRYPASA-O
MW379.54 g/mol
LogP2.12
Rot. Bonds6

About (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 6959938) has the molecular formula C22H36FN2O2+ and a molecular weight of 379.54 g/mol. Its IUPAC name is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID6959938
Molecular FormulaC22H36FN2O2+
Molecular Weight379.54 g/mol
Exact Mass379.28
IUPAC Name(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/p+1/t17-,18-,19+/m1/s1
InChIKeyGFQKJOYOOVSYKW-QRVBRYPASA-O
XLogP2.12
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1039060
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087434
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 6959938) is (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@@H]1C[C@H](OC[C@H](O)C[NH+]2CCN(c3ccccc3F)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is GFQKJOYOOVSYKW-QRVBRYPASA-O. The full InChI is InChI=1S/C22H35FN2O2/c1-17-12-19(14-22(2,3)13-17)27-16-18(26)15-24-8-10-25(11-9-24)21-7-5-4-6-20(21)23/h4-7,17-19,26H,8-16H2,1-3H3/p+1/t17-,18-,19+/m1/s1.
What are the key properties of (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 379.54 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 6959938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).