1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine

C85H137F2N9 — CID 160546934

IUPAC1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine
SMILESCC(c1ccc(N2CCCCC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1F)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)c(F)c1)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C
InChIInChI=1S/2C17H27FN2.2C17H28N2.C17H27N/c1-13(17(2,3)4)15-7-6-14(12-16(15)18)20-10-8-19(5)9-11-20;1-13(17(2,3)4)14-6-7-16(15(18)12-14)20-10-8-19(5)9-11-20;2*1-14(17(2,3)4)15-6-8-16(9-7-15)19-12-10-18(5)11-13-19;1-14(17(2,3)4)15-8-10-16(11-9-15)18-12-6-5-7-13-18/h2*6-7,12-13H,8-11H2,1-5H3;2*6-9,14H,10-13H2,1-5H3;8-11,14H,5-7,12-13H2,1-4H3/t;13-;14-;;/m.11../s1
InChIKeyQXOAIQWCMIONIB-JCTZNYKESA-N
MW1323.09 g/mol
LogP19.46
Rot. Bonds10

About 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine

1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine (PubChem CID 160546934) has the molecular formula C85H137F2N9 and a molecular weight of 1323.09 g/mol. Its IUPAC name is 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine
PubChem CID160546934
Molecular FormulaC85H137F2N9
Molecular Weight1323.09 g/mol
Exact Mass1322.10
IUPAC Name1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine
SMILESCC(c1ccc(N2CCCCC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1F)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)c(F)c1)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C
InChIInChI=1S/2C17H27FN2.2C17H28N2.C17H27N/c1-13(17(2,3)4)15-7-6-14(12-16(15)18)20-10-8-19(5)9-11-20;1-13(17(2,3)4)14-6-7-16(15(18)12-14)20-10-8-19(5)9-11-20;2*1-14(17(2,3)4)15-6-8-16(9-7-15)19-12-10-18(5)11-13-19;1-14(17(2,3)4)15-8-10-16(11-9-15)18-12-6-5-7-13-18/h2*6-7,12-13H,8-11H2,1-5H3;2*6-9,14H,10-13H2,1-5H3;8-11,14H,5-7,12-13H2,1-4H3/t;13-;14-;;/m.11../s1
InChIKeyQXOAIQWCMIONIB-JCTZNYKESA-N
XLogP19.46
TPSA29.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001323.09
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine with MolForge

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Related Compounds

1-(3-fluoro-4-propan-2-ylphenyl)piperidine
CID 167149955
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
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(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-[4-(azepan-1-yl)-3-fluorophenyl]ethanamine
CID 43188748
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethanamine;dihydrochloride
CID 112758006
2-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 117382128
N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
1-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-4-methylpiperazine
CID 71102032
3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]butanal
CID 117415586
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934
[4-[4-(3,3-dimethylbutan-2-yl)phenyl]piperazin-1-yl]methanamine
CID 168901165

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine?
The IUPAC name of 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine (CID 160546934) is 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine.
What is the SMILES notation for 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine?
The canonical SMILES for 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine is CC(c1ccc(N2CCCCC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C.CC(c1ccc(N2CCN(C)CC2)cc1F)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)c(F)c1)C(C)(C)C.C[C@H](c1ccc(N2CCN(C)CC2)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine?
The InChIKey is QXOAIQWCMIONIB-JCTZNYKESA-N. The full InChI is InChI=1S/2C17H27FN2.2C17H28N2.C17H27N/c1-13(17(2,3)4)15-7-6-14(12-16(15)18)20-10-8-19(5)9-11-20;1-13(17(2,3)4)14-6-7-16(15(18)12-14)20-10-8-19(5)9-11-20;2*1-14(17(2,3)4)15-6-8-16(9-7-15)19-12-10-18(5)11-13-19;1-14(17(2,3)4)15-8-10-16(11-9-15)18-12-6-5-7-13-18/h2*6-7,12-13H,8-11H2,1-5H3;2*6-9,14H,10-13H2,1-5H3;8-11,14H,5-7,12-13H2,1-4H3/t;13-;14-;;/m.11../s1.
What are the key properties of 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine?
1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine has a molecular weight of 1323.09 g/mol, XLogP of 19.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3,3-dimethylbutan-2-yl]-2-fluorophenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)-3-fluorophenyl]-4-methylpiperazine;1-[4-[(2S)-3,3-dimethylbutan-2-yl]phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]-4-methylpiperazine;1-[4-(3,3-dimethylbutan-2-yl)phenyl]piperidine is sourced from PubChem (CID 160546934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).