1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol

C79H111F5O2 — CID 160782484

IUPAC1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol
SMILESCC(C)C(C)c1ccccc1.CC(C)C(CO)c1cc(F)c(F)c(F)c1.CC(C)Cc1ccccc1.Cc1c(F)cc(C(C)C(C)C)cc1F.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H16F2.C12H18O.C12H18.C11H13F3O.2C11H16.C10H14/c1-7(2)8(3)10-5-11(13)9(4)12(14)6-10;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-6(2)8(5-15)7-3-9(12)11(14)10(13)4-7;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)10(3)11-7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10/h5-8H,1-4H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-4,6,8,15H,5H2,1-2H3;4-7,9H,8H2,1-3H3;4-10H,1-3H3;3-7,9H,8H2,1-2H3
InChIKeySATIUQLTFYTWFF-UHFFFAOYSA-N
MW1187.74 g/mol
LogP22.87
Rot. Bonds16

About 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol

1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol (PubChem CID 160782484) has the molecular formula C79H111F5O2 and a molecular weight of 1187.74 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol.

Molecular Properties

Compound Name1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol
PubChem CID160782484
Molecular FormulaC79H111F5O2
Molecular Weight1187.74 g/mol
Exact Mass1186.85
IUPAC Name1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol
SMILESCC(C)C(C)c1ccccc1.CC(C)C(CO)c1cc(F)c(F)c(F)c1.CC(C)Cc1ccccc1.Cc1c(F)cc(C(C)C(C)C)cc1F.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H16F2.C12H18O.C12H18.C11H13F3O.2C11H16.C10H14/c1-7(2)8(3)10-5-11(13)9(4)12(14)6-10;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-6(2)8(5-15)7-3-9(12)11(14)10(13)4-7;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)10(3)11-7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10/h5-8H,1-4H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-4,6,8,15H,5H2,1-2H3;4-7,9H,8H2,1-3H3;4-10H,1-3H3;3-7,9H,8H2,1-2H3
InChIKeySATIUQLTFYTWFF-UHFFFAOYSA-N
XLogP22.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.74
LogP ≤ 522.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol with MolForge

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Related Compounds

1-chloro-3-fluoro-5-(3-methylbutan-2-yl)benzene;1-chloro-3-methyl-5-(3-methylbutan-2-yl)benzene;1,3-difluoro-5-(3-methylbutan-2-yl)benzene;1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;2-(3,4-difluoro-5-methylphenyl)-3-methylbutan-1-ol;2-fluoro-1-methyl-4-(3-methylbutan-2-yl)benzene;2-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol;6-fluoro-4-propan-2-yl-3,4-dihydro-2H-chromene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;2-methyl-5-(3-methylbutan-2-yl)thiophene;bis(3-methyl-2-(4-methylphenyl)butan-1-ol);1-methyl-4-(2-methylpropyl)benzene;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]butan-1-ol;2-methylpropylbenzene;pentafluoro-[4-(3-methylbutan-2-yl)phenyl]-λ6-sulfane;trimethyl-[4-(3-methylbutan-2-yl)phenyl]silane
CID 159663762
1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(3-methylphenyl)butan-1-ol;bis(3-methyl-2-(4-methylphenyl)butan-1-ol);trimethyl-[4-(3-methylbutan-2-yl)phenyl]silane
CID 158896780
bis(2,3-dimethylbutane);bis(2-methylpropane);bis(2-methylpropan-1-ol);bis(2-methylpropylbenzene)
CID 162250352
2-methyl-3-[4-(3-methylbutan-2-yl)phenyl]propan-1-ol
CID 169444062
1-[bromo(phenyl)methyl]-4-(2-methylpropyl)benzene
CID 19010746
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
2-[1-(3,4-difluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260929
(2R,3R)-2-(4-bromophenyl)-3-(4-methylphenyl)butan-1-ol
CID 10881709
1-(3-fluoro-4-methylphenyl)-2-phenylpropan-1-ol
CID 107128049
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
ethane;2-methylpropylbenzene
CID 162200929
1-[bromo-[4-(2-methylpropyl)phenyl]methyl]-2,3-difluorobenzene
CID 63439256

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol?
The IUPAC name of 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol (CID 160782484) is 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol.
What is the SMILES notation for 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol?
The canonical SMILES for 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol is CC(C)C(C)c1ccccc1.CC(C)C(CO)c1cc(F)c(F)c(F)c1.CC(C)Cc1ccccc1.Cc1c(F)cc(C(C)C(C)C)cc1F.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol?
The InChIKey is SATIUQLTFYTWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2.C12H18O.C12H18.C11H13F3O.2C11H16.C10H14/c1-7(2)8(3)10-5-11(13)9(4)12(14)6-10;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-6(2)8(5-15)7-3-9(12)11(14)10(13)4-7;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)10(3)11-7-5-4-6-8-11;1-9(2)8-10-6-4-3-5-7-10/h5-8H,1-4H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-4,6,8,15H,5H2,1-2H3;4-7,9H,8H2,1-3H3;4-10H,1-3H3;3-7,9H,8H2,1-2H3.
What are the key properties of 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol?
1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol has a molecular weight of 1187.74 g/mol, XLogP of 22.87, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol is sourced from PubChem (CID 160782484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).