6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C115H164ClF3N2O2S — CID 160697852

IUPAC6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C16H17N.C16H16O.C12H14O.C12H14S.C11H13F3.C11H13N.C11H16.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-10(2,11)9-7-5-4-6-8-9;8*1-2/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;8*1-2H3
InChIKeyRQFMBTNZZCLCFT-UHFFFAOYSA-N
MW1731.10 g/mol
LogP40.22
Rot. Bonds16

About 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 160697852) has the molecular formula C115H164ClF3N2O2S and a molecular weight of 1731.10 g/mol. Its IUPAC name is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
PubChem CID160697852
Molecular FormulaC115H164ClF3N2O2S
Molecular Weight1731.10 g/mol
Exact Mass1729.22
IUPAC Name6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C16H17N.C16H16O.C12H14O.C12H14S.C11H13F3.C11H13N.C11H16.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-10(2,11)9-7-5-4-6-8-9;8*1-2/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;8*1-2H3
InChIKeyRQFMBTNZZCLCFT-UHFFFAOYSA-N
XLogP40.22
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001731.10
LogP ≤ 540.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene with MolForge

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Related Compounds

3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-[6-methyl-2-phenyl-7-[5-[3,3,3-trifluoro-1-(6-methyl-2-phenyl-1H-indol-3-yl)propyl]furan-3-yl]-1H-indol-3-yl]propyl]thiophen-3-yl]-1H-indole
CID 139394506
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;4-butan-2-yl-1,2-dichlorobenzene;ethane;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 157381335
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158294978
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158419777
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158591590
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159192118
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159247742
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;hydrogen peroxide;methanol;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159295641
3-(1-cyclopropyl-4,4,4-trifluorobutan-2-yl)-6-methyl-2-phenyl-1H-indole;2-[(6-methyl-2-phenyl-1H-indol-3-yl)-phenylmethyl]propanedinitrile;3-(6-methyl-2-phenyl-1H-indol-3-yl)-3-phenylpropanenitrile;2-[(6-methyl-2-phenyl-1H-indol-3-yl)-thiophen-2-ylmethyl]propanedinitrile;6-methyl-2-phenyl-3-[3,3,3-trifluoro-1-(furan-2-yl)propyl]-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-phenylpropyl)-1H-indole;6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole;1,1,1-trifluoro-3-(6-methyl-2-phenyl-1H-indol-3-yl)-3-phenylpropan-2-one
CID 161433450
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;hydrogen peroxide;methanol;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 161944081
6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 165087275
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 167680955

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The IUPAC name of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 160697852) is 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.
What is the SMILES notation for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The canonical SMILES for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.
What is the InChIKey of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The InChIKey is RQFMBTNZZCLCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C16H16O.C12H14O.C12H14S.C11H13F3.C11H13N.C11H16.C10H13Cl.8C2H6/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-10(2,11)9-7-5-4-6-8-9;8*1-2/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-8H,3H2,1-2H3;8*1-2H3.
What are the key properties of 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 1731.10 g/mol, XLogP of 40.22, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 160697852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).