3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene

C75H112F2O — CID 158962434

IUPAC3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene
SMILESCC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.COc1ccc(CCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1ccccc1CCC(C)(C)C
InChIInChI=1S/C13H20O.2C13H20.2C12H17F.C12H18/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-11-7-5-6-8-12(11)9-10-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11/h5-8H,9-10H2,1-4H3;5-7,10H,8-9H2,1-4H3;5-8H,9-10H2,1-4H3;2*4-7H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3
InChIKeyJMUCSOBJIYITEK-UHFFFAOYSA-N
MW1067.72 g/mol
LogP22.90
Rot. Bonds13

About 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene

3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene (PubChem CID 158962434) has the molecular formula C75H112F2O and a molecular weight of 1067.72 g/mol. Its IUPAC name is 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene.

Molecular Properties

Compound Name3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene
PubChem CID158962434
Molecular FormulaC75H112F2O
Molecular Weight1067.72 g/mol
Exact Mass1066.87
IUPAC Name3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene
SMILESCC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.COc1ccc(CCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1ccccc1CCC(C)(C)C
InChIInChI=1S/C13H20O.2C13H20.2C12H17F.C12H18/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-11-7-5-6-8-12(11)9-10-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11/h5-8H,9-10H2,1-4H3;5-7,10H,8-9H2,1-4H3;5-8H,9-10H2,1-4H3;2*4-7H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3
InChIKeyJMUCSOBJIYITEK-UHFFFAOYSA-N
XLogP22.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.72
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene with MolForge

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Related Compounds

1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
1-fluoro-2-[(4-methoxyphenyl)methyl]benzene
CID 57312860
ethane;1-fluoro-4-methoxybenzene;1-fluoro-2-methylbenzene
CID 156880455
1-fluoro-4-[2-[(4-fluorophenyl)methyl]-2-methyl-4-phenylbutyl]benzene
CID 46185525
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
1-(3,3-difluorobutyl)-3-methylbenzene
CID 169204430
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770
1-(2-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 62365879
2-chloro-5-methylaniline;1-chloro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanamine;(3-fluoro-2-methylphenyl)methanamine;(5-fluoro-2-methylphenyl)methanamine;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(2-methylphenyl)methanamine;(3-methylphenyl)methanamine;(4-methylphenyl)methanamine
CID 159285035
1-(3,3-dimethylbutyl)-2-methoxybenzene
CID 15437580
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene?
The IUPAC name of 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene (CID 158962434) is 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene.
What is the SMILES notation for 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene?
The canonical SMILES for 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene is CC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.COc1ccc(CCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1ccccc1CCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene?
The InChIKey is JMUCSOBJIYITEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.2C13H20.2C12H17F.C12H18/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-11-7-5-6-8-12(11)9-10-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11/h5-8H,9-10H2,1-4H3;5-7,10H,8-9H2,1-4H3;5-8H,9-10H2,1-4H3;2*4-7H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3.
What are the key properties of 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene?
3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene has a molecular weight of 1067.72 g/mol, XLogP of 22.90, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;1-(3,3-dimethylbutyl)-2-methylbenzene;1-(3,3-dimethylbutyl)-3-methylbenzene is sourced from PubChem (CID 158962434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).