1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine

C163H277F5N10O5S — CID 159772581

IUPAC1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1O.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.C10H13F.C10H21N.C10H15N.C10H21N.C10H14O/c1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-11-7-9(8)10(2,3)4;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;9H,5-8H2,1-4H3;5-7H,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3
InChIKeyNGHPMFFFJCYYIG-UHFFFAOYSA-N
MW2584.13 g/mol
LogP40.95
Rot. Bonds12

About 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine

1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine (PubChem CID 159772581) has the molecular formula C163H277F5N10O5S and a molecular weight of 2584.13 g/mol. Its IUPAC name is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine.

Molecular Properties

Compound Name1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine
PubChem CID159772581
Molecular FormulaC163H277F5N10O5S
Molecular Weight2584.13 g/mol
Exact Mass2582.14
IUPAC Name1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine
SMILESCC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1O.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)(C)C
InChIInChI=1S/C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.C10H13F.C10H21N.C10H15N.C10H21N.C10H14O/c1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-11-7-9(8)10(2,3)4;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;9H,5-8H2,1-4H3;5-7H,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3
InChIKeyNGHPMFFFJCYYIG-UHFFFAOYSA-N
XLogP40.95
TPSA154.27 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002584.13
LogP ≤ 540.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine?
The IUPAC name of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine (CID 159772581) is 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine.
What is the SMILES notation for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine?
The canonical SMILES for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine is CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(CCC#N)CC1.CC(C)(C)C1CCN(CCO)CC1.CC(C)(C)C1CCN(CCS(C)(=O)=O)CC1.CC(C)(C)CCN1CCCC1.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1O.CCN1CCN(CCC(C)(C)C)CC1.CN1CCC(C(C)(C)C)CC1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccncc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine?
The InChIKey is NGHPMFFFJCYYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H26N2.C12H25NO2S.2C12H18.C11H21NO.C11H23NO.C11H16.2C10H12F2.C10H13F.C10H21N.C10H15N.C10H21N.C10H14O/c1-12(2,3)11-5-9-14(10-6-11)8-4-7-13;1-5-13-8-10-14(11-9-13)7-6-12(2,3)4;1-12(2,3)11-5-7-13(8-6-11)9-10-16(4,14)15;1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5;1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-11(2,3)10-4-6-12(7-5-10)8-9-13;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)9-5-7-11(4)8-6-9;1-8-5-6-11-7-9(8)10(2,3)4;1-10(2,3)6-9-11-7-4-5-8-11;1-10(2,3)8-6-4-5-7-9(8)11/h11H,4-6,8-10H2,1-3H3;5-11H2,1-4H3;11H,5-10H2,1-4H3;2*6-8H,1-5H3;10H,5-8H2,1-4H3;10,13H,4-9H2,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-7H,1-3H3;9H,5-8H2,1-4H3;5-7H,1-4H3;4-9H2,1-3H3;4-7,11H,1-3H3.
What are the key properties of 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine?
1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine has a molecular weight of 2584.13 g/mol, XLogP of 40.95, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-difluorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;4-tert-butyl-1-methylpiperidine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-(2-methylsulfonylethyl)piperidine;2-tert-butylphenol;2-(4-tert-butylpiperidin-1-yl)ethanol;1-(4-tert-butylpiperidin-1-yl)ethanone;3-(4-tert-butylpiperidin-1-yl)propanenitrile;1-(3,3-dimethylbutyl)-4-ethylpiperazine;1-(3,3-dimethylbutyl)pyrrolidine is sourced from PubChem (CID 159772581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).