3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene

C164H249F2N7O6S2 — CID 159559723

About 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene

3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene (PubChem CID 159559723) has the molecular formula C164H249F2N7O6S2 and a molecular weight of 2516.97 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene
• PubChem CID: 159559723
• Molecular Formula: C164H249F2N7O6S2
• Molecular Weight: 2516.97 g/mol
• Exact Mass: 2514.88
• IUPAC Name: 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene
• SMILES: CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccsc1.CC1=NC(c2ccc(C(C)C)s2)=NC1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C11H15FO.C11H15F.2C11H20N2O.C11H14N2S.C11H17N.2C11H16O.C10H14O.C10H18.4C10H14.C9H18.C7H10S/c1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-7(2)9-4-5-10(14-9)11-12-6-8(3)13-11;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h5-7H,1-4H3;4-9H,1-3H3;2*7-9H,6H2,1-5H3;4-5,7H,6H2,1-3H3;5-9H,1-4H3;5-8H,1-4H3;4-10H,1-3H3;4-8H,1-3H3;7-10H,3-6H2,1-2H3;4*4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-6H,1-2H3/t;;2*9-;;;;;;;;;;;;/m..10............/s1
• InChIKey: MGLJGOFQHFADSN-JFAHKLIXSA-N
• XLogP: 49.47
• TPSA: 118.98 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2516.97
LogP ≤ 5	49.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene?

The IUPAC name of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene (CID 159559723) is 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene.

What is the SMILES notation for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene?

The canonical SMILES for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene is CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccsc1.CC1=NC(c2ccc(C(C)C)s2)=NC1.CC[C@@H](C)Oc1ccn(C(C)(C)C)n1.CC[C@H](C)Oc1ccn(C(C)(C)C)n1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene?

The InChIKey is MGLJGOFQHFADSN-JFAHKLIXSA-N. The full InChI is InChI=1S/C11H15FO.C11H15F.2C11H20N2O.C11H14N2S.C11H17N.2C11H16O.C10H14O.C10H18.4C10H14.C9H18.C7H10S/c1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;2*1-6-9(2)14-10-7-8-13(12-10)11(3,4)5;1-7(2)9-4-5-10(14-9)11-12-6-8(3)13-11;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h5-7H,1-4H3;4-9H,1-3H3;2*7-9H,6H2,1-5H3;4-5,7H,6H2,1-3H3;5-9H,1-4H3;5-8H,1-4H3;4-10H,1-3H3;4-8H,1-3H3;7-10H,3-6H2,1-2H3;4*4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-6H,1-2H3/t;;2*9-;;;;;;;;;;;;/m..10............/s1.

What are the key properties of 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene?

3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene has a molecular weight of 2516.97 g/mol, XLogP of 49.47, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-butan-2-yl]oxy-1-tert-butylpyrazole;3-[(2R)-butan-2-yl]oxy-1-tert-butylpyrazole;N,N-dimethyl-4-propan-2-ylaniline;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;5-methyl-2-(5-propan-2-ylthiophen-2-yl)-4H-imidazole;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;3-propan-2-ylthiophene is sourced from PubChem (CID 159559723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).