1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)

C75H69F27O4 — CID 159782692

IUPAC1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)
SMILESCc1c(C)c(F)c(F)c(O)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(F)c(F)c1F.Cc1cc(F)cc(F)c1C.Cc1ccc(C(F)(F)F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1C(F)(F)F
InChIInChI=1S/3C9H9F3O.C8H6F4.C8H7F3O.3C8H7F3.C8H8F2/c3*1-4-6(3-13)9(12)8(11)5(2)7(4)10;1-3-5(9)4(2)7(11)8(12)6(3)10;1-3-4(2)6(10)8(12)7(11)5(3)9;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-3-7(9)4-8(10)6(5)2/h3*13H,3H2,1-2H3;1-2H3;12H,1-2H3;3*2-5H,1H3;3-4H,1-2H3
InChIKeyNHODCBIIVOHGOD-UHFFFAOYSA-N
MW1547.32 g/mol
LogP23.55
Rot. Bonds3

About 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)

1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) (PubChem CID 159782692) has the molecular formula C75H69F27O4 and a molecular weight of 1547.32 g/mol. Its IUPAC name is 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol).

Molecular Properties

Compound Name1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)
PubChem CID159782692
Molecular FormulaC75H69F27O4
Molecular Weight1547.32 g/mol
Exact Mass1546.48
IUPAC Name1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)
SMILESCc1c(C)c(F)c(F)c(O)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(F)c(F)c1F.Cc1cc(F)cc(F)c1C.Cc1ccc(C(F)(F)F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1C(F)(F)F
InChIInChI=1S/3C9H9F3O.C8H6F4.C8H7F3O.3C8H7F3.C8H8F2/c3*1-4-6(3-13)9(12)8(11)5(2)7(4)10;1-3-5(9)4(2)7(11)8(12)6(3)10;1-3-4(2)6(10)8(12)7(11)5(3)9;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-3-7(9)4-8(10)6(5)2/h3*13H,3H2,1-2H3;1-2H3;12H,1-2H3;3*2-5H,1H3;3-4H,1-2H3
InChIKeyNHODCBIIVOHGOD-UHFFFAOYSA-N
XLogP23.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001547.32
LogP ≤ 523.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) with MolForge

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Related Compounds

1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3-bis(trifluoromethyl)benzene;1-methyl-2,3,4,5,6-pentakis(trifluoromethyl)benzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;2-methyl-1,3,5-tris(trifluoromethyl)benzene
CID 159640665
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
1,2,4,5-tetrafluoro-3-methyl-6-[1,1,2,2-tetrafluoro-2-(3-methylphenyl)ethyl]benzene
CID 101027772
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
4-ethylphenol;1-methyl-3-(trifluoromethyl)benzene
CID 160700624
butane;3-ethyl-1H-indole;1-ethyl-3-methyl-5-(trifluoromethyl)benzene;bis(1-ethyl-2,3,5,6-tetrafluoro-4-methylbenzene);methane;1-methyl-3-(trifluoromethyl)benzene;1,2,4,5-tetrafluoro-3-methylbenzene
CID 163411634
1-[difluoro-(3-methylphenyl)methyl]-4-methylbenzene;1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 143856845
2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
CID 161267904
difluoro-(2,3,4-trifluorophenyl)methanol;(2,3,5,6-tetrafluoro-4-methylphenyl)methanol
CID 88708140
5-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221012
2-methyl-6-(trifluoromethyl)phenol
CID 14672062

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)?
The IUPAC name of 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) (CID 159782692) is 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol).
What is the SMILES notation for 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)?
The canonical SMILES for 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) is Cc1c(C)c(F)c(F)c(O)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(CO)c(F)c1F.Cc1c(F)c(C)c(F)c(F)c1F.Cc1cc(F)cc(F)c1C.Cc1ccc(C(F)(F)F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)?
The InChIKey is NHODCBIIVOHGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9F3O.C8H6F4.C8H7F3O.3C8H7F3.C8H8F2/c3*1-4-6(3-13)9(12)8(11)5(2)7(4)10;1-3-5(9)4(2)7(11)8(12)6(3)10;1-3-4(2)6(10)8(12)7(11)5(3)9;1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-6-4-2-3-5-7(6)8(9,10)11;1-5-3-7(9)4-8(10)6(5)2/h3*13H,3H2,1-2H3;1-2H3;12H,1-2H3;3*2-5H,1H3;3-4H,1-2H3.
What are the key properties of 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol)?
1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) has a molecular weight of 1547.32 g/mol, XLogP of 23.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,3-dimethylbenzene;1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;1,2,3,5-tetrafluoro-4,6-dimethylbenzene;2,3,6-trifluoro-4,5-dimethylphenol;tris((2,3,5-trifluoro-4,6-dimethylphenyl)methanol) is sourced from PubChem (CID 159782692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).