1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene

C19H18F6 — CID 175404262

IUPAC1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(C)(C)c2c(F)c(C)c(C(F)(F)F)c(F)c2F)cc1C
InChIInChI=1S/C19H18F6/c1-9-6-7-12(8-10(9)2)18(4,5)14-15(20)11(3)13(19(23,24)25)16(21)17(14)22/h6-8H,1-5H3
InChIKeyHTHYVBIKZFDQLK-UHFFFAOYSA-N
MW360.34 g/mol
LogP6.37
Rot. Bonds2

About 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene

1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene (PubChem CID 175404262) has the molecular formula C19H18F6 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene
PubChem CID175404262
Molecular FormulaC19H18F6
Molecular Weight360.34 g/mol
Exact Mass360.13
IUPAC Name1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(C)(C)c2c(F)c(C)c(C(F)(F)F)c(F)c2F)cc1C
InChIInChI=1S/C19H18F6/c1-9-6-7-12(8-10(9)2)18(4,5)14-15(20)11(3)13(19(23,24)25)16(21)17(14)22/h6-8H,1-5H3
InChIKeyHTHYVBIKZFDQLK-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene (CID 175404262) is 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(C)(C)c2c(F)c(C)c(C(F)(F)F)c(F)c2F)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene?
The InChIKey is HTHYVBIKZFDQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6/c1-9-6-7-12(8-10(9)2)18(4,5)14-15(20)11(3)13(19(23,24)25)16(21)17(14)22/h6-8H,1-5H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene?
1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene has a molecular weight of 360.34 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)propan-2-yl]-2,3,6-trifluoro-5-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 175404262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).